(3R,12S)-3,12-diethyl-6-fluoro-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3R)-6-fluoro-3-(2-fluoroethyl)-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3R,11S)-6-fluoro-11-(methoxymethyl)-3-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;2-[(3R)-6-fluoro-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-3-yl]ethanol;2-[(3S)-6-fluoro-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-3-yl]propan-2-ol

C99H107F6N25O8 — CID 157193546

About (3R,12S)-3,12-diethyl-6-fluoro-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3R)-6-fluoro-3-(2-fluoroethyl)-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3R,11S)-6-fluoro-11-(methoxymethyl)-3-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;2-[(3R)-6-fluoro-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-3-yl]ethanol;2-[(3S)-6-fluoro-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-3-yl]propan-2-ol

(3R,12S)-3,12-diethyl-6-fluoro-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3R)-6-fluoro-3-(2-fluoroethyl)-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3R,11S)-6-fluoro-11-(methoxymethyl)-3-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;2-[(3R)-6-fluoro-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-3-yl]ethanol;2-[(3S)-6-fluoro-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-3-yl]propan-2-ol (PubChem CID 157193546) has the molecular formula C99H107F6N25O8 and a molecular weight of 1889.10 g/mol. Its IUPAC name is (3R,12S)-3,12-diethyl-6-fluoro-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3R)-6-fluoro-3-(2-fluoroethyl)-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3R,11S)-6-fluoro-11-(methoxymethyl)-3-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;2-[(3R)-6-fluoro-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-3-yl]ethanol;2-[(3S)-6-fluoro-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-3-yl]propan-2-ol.

Molecular Properties

• Compound Name: (3R,12S)-3,12-diethyl-6-fluoro-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3R)-6-fluoro-3-(2-fluoroethyl)-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3R,11S)-6-fluoro-11-(methoxymethyl)-3-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;2-[(3R)-6-fluoro-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-3-yl]ethanol;2-[(3S)-6-fluoro-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-3-yl]propan-2-ol
• PubChem CID: 157193546
• Molecular Formula: C99H107F6N25O8
• Molecular Weight: 1889.10 g/mol
• Exact Mass: 1887.86
• IUPAC Name: (3R,12S)-3,12-diethyl-6-fluoro-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3R)-6-fluoro-3-(2-fluoroethyl)-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3R,11S)-6-fluoro-11-(methoxymethyl)-3-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;2-[(3R)-6-fluoro-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-3-yl]ethanol;2-[(3S)-6-fluoro-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-3-yl]propan-2-ol
• SMILES: C=C1NCCOc2ccc(F)cc2[C@@H](C(C)(C)O)Nc2ccn3ncc1c3n2.C=C1NCCOc2ccc(F)cc2[C@@H](CCF)Nc2ccn3ncc1c3n2.C=C1NCCOc2ccc(F)cc2[C@@H](CCO)Nc2ccn3ncc1c3n2.C=C1NC[C@@H](COC)Oc2ccc(F)cc2[C@@H](C)Nc2ccn3ncc1c3n2.C=C1N[C@@H](CC)COc2ccc(F)cc2[C@@H](CC)Nc2ccn3ncc1c3n2
• InChI: InChI=1S/C21H24FN5O.2C20H22FN5O2.C19H19F2N5O.C19H20FN5O2/c1-4-15-12-28-19-7-6-14(22)10-16(19)18(5-2)25-20-8-9-27-21(26-20)17(11-23-27)13(3)24-15;1-12-15-11-23-26-8-6-17(25-19(15)26)24-18(20(2,3)27)14-10-13(21)4-5-16(14)28-9-7-22-12;1-12-17-10-23-26-7-6-19(25-20(17)26)24-13(2)16-8-14(21)4-5-18(16)28-15(9-22-12)11-27-3;1-12-15-11-23-26-8-5-18(25-19(15)26)24-16(4-6-20)14-10-13(21)2-3-17(14)27-9-7-22-12;1-12-15-11-22-25-7-4-18(24-19(15)25)23-16(5-8-26)14-10-13(20)2-3-17(14)27-9-6-21-12/h6-11,15,18,24H,3-5,12H2,1-2H3,(H,25,26);4-6,8,10-11,18,22,27H,1,7,9H2,2-3H3,(H,24,25);4-8,10,13,15,22H,1,9,11H2,2-3H3,(H,24,25);2-3,5,8,10-11,16,22H,1,4,6-7,9H2,(H,24,25);2-4,7,10-11,16,21,26H,1,5-6,8-9H2,(H,23,24)/t15-,18+;18-;13-,15+;2*16-/m00111/s1
• InChIKey: APZBTRAGCAPYIS-HWFCDDDKSA-N
• XLogP: 15.61
• TPSA: 367.09 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 33
• Rotatable Bonds: 9
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1889.10
LogP ≤ 5	15.61
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of (3R,12S)-3,12-diethyl-6-fluoro-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3R)-6-fluoro-3-(2-fluoroethyl)-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3R,11S)-6-fluoro-11-(methoxymethyl)-3-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;2-[(3R)-6-fluoro-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-3-yl]ethanol;2-[(3S)-6-fluoro-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-3-yl]propan-2-ol?

The IUPAC name of (3R,12S)-3,12-diethyl-6-fluoro-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3R)-6-fluoro-3-(2-fluoroethyl)-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3R,11S)-6-fluoro-11-(methoxymethyl)-3-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;2-[(3R)-6-fluoro-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-3-yl]ethanol;2-[(3S)-6-fluoro-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-3-yl]propan-2-ol (CID 157193546) is (3R,12S)-3,12-diethyl-6-fluoro-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3R)-6-fluoro-3-(2-fluoroethyl)-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3R,11S)-6-fluoro-11-(methoxymethyl)-3-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;2-[(3R)-6-fluoro-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-3-yl]ethanol;2-[(3S)-6-fluoro-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-3-yl]propan-2-ol.

What is the SMILES notation for (3R,12S)-3,12-diethyl-6-fluoro-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3R)-6-fluoro-3-(2-fluoroethyl)-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3R,11S)-6-fluoro-11-(methoxymethyl)-3-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;2-[(3R)-6-fluoro-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-3-yl]ethanol;2-[(3S)-6-fluoro-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-3-yl]propan-2-ol?

The canonical SMILES for (3R,12S)-3,12-diethyl-6-fluoro-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3R)-6-fluoro-3-(2-fluoroethyl)-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3R,11S)-6-fluoro-11-(methoxymethyl)-3-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;2-[(3R)-6-fluoro-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-3-yl]ethanol;2-[(3S)-6-fluoro-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-3-yl]propan-2-ol is C=C1NCCOc2ccc(F)cc2[C@@H](C(C)(C)O)Nc2ccn3ncc1c3n2.C=C1NCCOc2ccc(F)cc2[C@@H](CCF)Nc2ccn3ncc1c3n2.C=C1NCCOc2ccc(F)cc2[C@@H](CCO)Nc2ccn3ncc1c3n2.C=C1NC[C@@H](COC)Oc2ccc(F)cc2[C@@H](C)Nc2ccn3ncc1c3n2.C=C1N[C@@H](CC)COc2ccc(F)cc2[C@@H](CC)Nc2ccn3ncc1c3n2.

What is the InChIKey of (3R,12S)-3,12-diethyl-6-fluoro-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3R)-6-fluoro-3-(2-fluoroethyl)-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3R,11S)-6-fluoro-11-(methoxymethyl)-3-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;2-[(3R)-6-fluoro-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-3-yl]ethanol;2-[(3S)-6-fluoro-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-3-yl]propan-2-ol?

The InChIKey is APZBTRAGCAPYIS-HWFCDDDKSA-N. The full InChI is InChI=1S/C21H24FN5O.2C20H22FN5O2.C19H19F2N5O.C19H20FN5O2/c1-4-15-12-28-19-7-6-14(22)10-16(19)18(5-2)25-20-8-9-27-21(26-20)17(11-23-27)13(3)24-15;1-12-15-11-23-26-8-6-17(25-19(15)26)24-18(20(2,3)27)14-10-13(21)4-5-16(14)28-9-7-22-12;1-12-17-10-23-26-7-6-19(25-20(17)26)24-13(2)16-8-14(21)4-5-18(16)28-15(9-22-12)11-27-3;1-12-15-11-23-26-8-5-18(25-19(15)26)24-16(4-6-20)14-10-13(21)2-3-17(14)27-9-7-22-12;1-12-15-11-22-25-7-4-18(24-19(15)25)23-16(5-8-26)14-10-13(20)2-3-17(14)27-9-6-21-12/h6-11,15,18,24H,3-5,12H2,1-2H3,(H,25,26);4-6,8,10-11,18,22,27H,1,7,9H2,2-3H3,(H,24,25);4-8,10,13,15,22H,1,9,11H2,2-3H3,(H,24,25);2-3,5,8,10-11,16,22H,1,4,6-7,9H2,(H,24,25);2-4,7,10-11,16,21,26H,1,5-6,8-9H2,(H,23,24)/t15-,18+;18-;13-,15+;2*16-/m00111/s1.

What are the key properties of (3R,12S)-3,12-diethyl-6-fluoro-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3R)-6-fluoro-3-(2-fluoroethyl)-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3R,11S)-6-fluoro-11-(methoxymethyl)-3-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;2-[(3R)-6-fluoro-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-3-yl]ethanol;2-[(3S)-6-fluoro-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-3-yl]propan-2-ol?

(3R,12S)-3,12-diethyl-6-fluoro-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3R)-6-fluoro-3-(2-fluoroethyl)-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3R,11S)-6-fluoro-11-(methoxymethyl)-3-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;2-[(3R)-6-fluoro-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-3-yl]ethanol;2-[(3S)-6-fluoro-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-3-yl]propan-2-ol has a molecular weight of 1889.10 g/mol, XLogP of 15.61, 9 rotatable bonds, 12 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,12S)-3,12-diethyl-6-fluoro-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3R)-6-fluoro-3-(2-fluoroethyl)-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3R,11S)-6-fluoro-11-(methoxymethyl)-3-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;2-[(3R)-6-fluoro-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-3-yl]ethanol;2-[(3S)-6-fluoro-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-3-yl]propan-2-ol is sourced from PubChem (CID 157193546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).