8-chloro-6-fluoro-14-methylidene-2-propan-2-yl-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;6,8-difluoro-14-methylidene-2-propan-2-yl-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;6,8-difluoro-15-methylidene-2-propan-2-yl-10-oxa-2,14,18,19,22-pentazatetracyclo[14.5.2.04,9.019,23]tricosa-1(22),4(9),5,7,16(23),17,20-heptaene;(3R)-6-fluoro-8-methoxy-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;(3R)-6-fluoro-3-methyl-14-methylidene-8-propan-2-yloxy-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

C101H109ClF7N25O7 — CID 158427153

About 8-chloro-6-fluoro-14-methylidene-2-propan-2-yl-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;6,8-difluoro-14-methylidene-2-propan-2-yl-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;6,8-difluoro-15-methylidene-2-propan-2-yl-10-oxa-2,14,18,19,22-pentazatetracyclo[14.5.2.04,9.019,23]tricosa-1(22),4(9),5,7,16(23),17,20-heptaene;(3R)-6-fluoro-8-methoxy-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;(3R)-6-fluoro-3-methyl-14-methylidene-8-propan-2-yloxy-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

8-chloro-6-fluoro-14-methylidene-2-propan-2-yl-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;6,8-difluoro-14-methylidene-2-propan-2-yl-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;6,8-difluoro-15-methylidene-2-propan-2-yl-10-oxa-2,14,18,19,22-pentazatetracyclo[14.5.2.04,9.019,23]tricosa-1(22),4(9),5,7,16(23),17,20-heptaene;(3R)-6-fluoro-8-methoxy-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;(3R)-6-fluoro-3-methyl-14-methylidene-8-propan-2-yloxy-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 (PubChem CID 158427153) has the molecular formula C101H109ClF7N25O7 and a molecular weight of 1953.59 g/mol. Its IUPAC name is 8-chloro-6-fluoro-14-methylidene-2-propan-2-yl-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;6,8-difluoro-14-methylidene-2-propan-2-yl-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;6,8-difluoro-15-methylidene-2-propan-2-yl-10-oxa-2,14,18,19,22-pentazatetracyclo[14.5.2.04,9.019,23]tricosa-1(22),4(9),5,7,16(23),17,20-heptaene;(3R)-6-fluoro-8-methoxy-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;(3R)-6-fluoro-3-methyl-14-methylidene-8-propan-2-yloxy-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.

Molecular Properties

• Compound Name: 8-chloro-6-fluoro-14-methylidene-2-propan-2-yl-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;6,8-difluoro-14-methylidene-2-propan-2-yl-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;6,8-difluoro-15-methylidene-2-propan-2-yl-10-oxa-2,14,18,19,22-pentazatetracyclo[14.5.2.04,9.019,23]tricosa-1(22),4(9),5,7,16(23),17,20-heptaene;(3R)-6-fluoro-8-methoxy-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;(3R)-6-fluoro-3-methyl-14-methylidene-8-propan-2-yloxy-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
• PubChem CID: 158427153
• Molecular Formula: C101H109ClF7N25O7
• Molecular Weight: 1953.59 g/mol
• Exact Mass: 1951.85
• IUPAC Name: 8-chloro-6-fluoro-14-methylidene-2-propan-2-yl-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;6,8-difluoro-14-methylidene-2-propan-2-yl-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;6,8-difluoro-15-methylidene-2-propan-2-yl-10-oxa-2,14,18,19,22-pentazatetracyclo[14.5.2.04,9.019,23]tricosa-1(22),4(9),5,7,16(23),17,20-heptaene;(3R)-6-fluoro-8-methoxy-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;(3R)-6-fluoro-3-methyl-14-methylidene-8-propan-2-yloxy-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
• SMILES: C=C1NCCCOc2c(F)cc(F)cc2CN(C(C)C)c2ccn3ncc1c3n2.C=C1NCCOc2c(Cl)cc(F)cc2CN(C(C)C)c2ccn3ncc1c3n2.C=C1NCCOc2c(F)cc(F)cc2CN(C(C)C)c2ccn3ncc1c3n2.C=C1NCCOc2c(OC(C)C)cc(F)cc2[C@@H](C)Nc2ccn3ncc1c3n2.C=C1NCCOc2c(OC)cc(F)cc2[C@@H](C)Nc2ccn3ncc1c3n2
• InChI: InChI=1S/C21H23F2N5O.C21H24FN5O2.C20H21ClFN5O.C20H21F2N5O.C19H20FN5O2/c1-13(2)27-12-15-9-16(22)10-18(23)20(15)29-8-4-6-24-14(3)17-11-25-28-7-5-19(27)26-21(17)28;1-12(2)29-18-10-15(22)9-16-14(4)25-19-5-7-27-21(26-19)17(11-24-27)13(3)23-6-8-28-20(16)18;1-12(2)26-11-14-8-15(22)9-17(21)19(14)28-7-5-23-13(3)16-10-24-27-6-4-18(26)25-20(16)27;1-12(2)26-11-14-8-15(21)9-17(22)19(14)28-7-5-23-13(3)16-10-24-27-6-4-18(26)25-20(16)27;1-11-15-10-22-25-6-4-17(24-19(15)25)23-12(2)14-8-13(20)9-16(26-3)18(14)27-7-5-21-11/h5,7,9-11,13,24H,3-4,6,8,12H2,1-2H3;5,7,9-12,14,23H,3,6,8H2,1-2,4H3,(H,25,26);2*4,6,8-10,12,23H,3,5,7,11H2,1-2H3;4,6,8-10,12,21H,1,5,7H2,2-3H3,(H,23,24)/t;14-;;;12-/m.1..1/s1
• InChIKey: HBEQOBBGXPNBPE-DPYSZNAFSA-N
• XLogP: 17.81
• TPSA: 309.49 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 32
• Rotatable Bonds: 6
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1953.59
LogP ≤ 5	17.81
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-fluoro-14-methylidene-2-propan-2-yl-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;6,8-difluoro-14-methylidene-2-propan-2-yl-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;6,8-difluoro-15-methylidene-2-propan-2-yl-10-oxa-2,14,18,19,22-pentazatetracyclo[14.5.2.04,9.019,23]tricosa-1(22),4(9),5,7,16(23),17,20-heptaene;(3R)-6-fluoro-8-methoxy-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;(3R)-6-fluoro-3-methyl-14-methylidene-8-propan-2-yloxy-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?

The IUPAC name of 8-chloro-6-fluoro-14-methylidene-2-propan-2-yl-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;6,8-difluoro-14-methylidene-2-propan-2-yl-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;6,8-difluoro-15-methylidene-2-propan-2-yl-10-oxa-2,14,18,19,22-pentazatetracyclo[14.5.2.04,9.019,23]tricosa-1(22),4(9),5,7,16(23),17,20-heptaene;(3R)-6-fluoro-8-methoxy-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;(3R)-6-fluoro-3-methyl-14-methylidene-8-propan-2-yloxy-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 (CID 158427153) is 8-chloro-6-fluoro-14-methylidene-2-propan-2-yl-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;6,8-difluoro-14-methylidene-2-propan-2-yl-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;6,8-difluoro-15-methylidene-2-propan-2-yl-10-oxa-2,14,18,19,22-pentazatetracyclo[14.5.2.04,9.019,23]tricosa-1(22),4(9),5,7,16(23),17,20-heptaene;(3R)-6-fluoro-8-methoxy-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;(3R)-6-fluoro-3-methyl-14-methylidene-8-propan-2-yloxy-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.

What is the SMILES notation for 8-chloro-6-fluoro-14-methylidene-2-propan-2-yl-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;6,8-difluoro-14-methylidene-2-propan-2-yl-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;6,8-difluoro-15-methylidene-2-propan-2-yl-10-oxa-2,14,18,19,22-pentazatetracyclo[14.5.2.04,9.019,23]tricosa-1(22),4(9),5,7,16(23),17,20-heptaene;(3R)-6-fluoro-8-methoxy-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;(3R)-6-fluoro-3-methyl-14-methylidene-8-propan-2-yloxy-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?

The canonical SMILES for 8-chloro-6-fluoro-14-methylidene-2-propan-2-yl-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;6,8-difluoro-14-methylidene-2-propan-2-yl-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;6,8-difluoro-15-methylidene-2-propan-2-yl-10-oxa-2,14,18,19,22-pentazatetracyclo[14.5.2.04,9.019,23]tricosa-1(22),4(9),5,7,16(23),17,20-heptaene;(3R)-6-fluoro-8-methoxy-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;(3R)-6-fluoro-3-methyl-14-methylidene-8-propan-2-yloxy-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 is C=C1NCCCOc2c(F)cc(F)cc2CN(C(C)C)c2ccn3ncc1c3n2.C=C1NCCOc2c(Cl)cc(F)cc2CN(C(C)C)c2ccn3ncc1c3n2.C=C1NCCOc2c(F)cc(F)cc2CN(C(C)C)c2ccn3ncc1c3n2.C=C1NCCOc2c(OC(C)C)cc(F)cc2[C@@H](C)Nc2ccn3ncc1c3n2.C=C1NCCOc2c(OC)cc(F)cc2[C@@H](C)Nc2ccn3ncc1c3n2.

What is the InChIKey of 8-chloro-6-fluoro-14-methylidene-2-propan-2-yl-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;6,8-difluoro-14-methylidene-2-propan-2-yl-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;6,8-difluoro-15-methylidene-2-propan-2-yl-10-oxa-2,14,18,19,22-pentazatetracyclo[14.5.2.04,9.019,23]tricosa-1(22),4(9),5,7,16(23),17,20-heptaene;(3R)-6-fluoro-8-methoxy-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;(3R)-6-fluoro-3-methyl-14-methylidene-8-propan-2-yloxy-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?

The InChIKey is HBEQOBBGXPNBPE-DPYSZNAFSA-N. The full InChI is InChI=1S/C21H23F2N5O.C21H24FN5O2.C20H21ClFN5O.C20H21F2N5O.C19H20FN5O2/c1-13(2)27-12-15-9-16(22)10-18(23)20(15)29-8-4-6-24-14(3)17-11-25-28-7-5-19(27)26-21(17)28;1-12(2)29-18-10-15(22)9-16-14(4)25-19-5-7-27-21(26-19)17(11-24-27)13(3)23-6-8-28-20(16)18;1-12(2)26-11-14-8-15(22)9-17(21)19(14)28-7-5-23-13(3)16-10-24-27-6-4-18(26)25-20(16)27;1-12(2)26-11-14-8-15(21)9-17(22)19(14)28-7-5-23-13(3)16-10-24-27-6-4-18(26)25-20(16)27;1-11-15-10-22-25-6-4-17(24-19(15)25)23-12(2)14-8-13(20)9-16(26-3)18(14)27-7-5-21-11/h5,7,9-11,13,24H,3-4,6,8,12H2,1-2H3;5,7,9-12,14,23H,3,6,8H2,1-2,4H3,(H,25,26);2*4,6,8-10,12,23H,3,5,7,11H2,1-2H3;4,6,8-10,12,21H,1,5,7H2,2-3H3,(H,23,24)/t;14-;;;12-/m.1..1/s1.

What are the key properties of 8-chloro-6-fluoro-14-methylidene-2-propan-2-yl-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;6,8-difluoro-14-methylidene-2-propan-2-yl-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;6,8-difluoro-15-methylidene-2-propan-2-yl-10-oxa-2,14,18,19,22-pentazatetracyclo[14.5.2.04,9.019,23]tricosa-1(22),4(9),5,7,16(23),17,20-heptaene;(3R)-6-fluoro-8-methoxy-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;(3R)-6-fluoro-3-methyl-14-methylidene-8-propan-2-yloxy-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?

8-chloro-6-fluoro-14-methylidene-2-propan-2-yl-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;6,8-difluoro-14-methylidene-2-propan-2-yl-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;6,8-difluoro-15-methylidene-2-propan-2-yl-10-oxa-2,14,18,19,22-pentazatetracyclo[14.5.2.04,9.019,23]tricosa-1(22),4(9),5,7,16(23),17,20-heptaene;(3R)-6-fluoro-8-methoxy-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;(3R)-6-fluoro-3-methyl-14-methylidene-8-propan-2-yloxy-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 has a molecular weight of 1953.59 g/mol, XLogP of 17.81, 6 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-fluoro-14-methylidene-2-propan-2-yl-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;6,8-difluoro-14-methylidene-2-propan-2-yl-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;6,8-difluoro-15-methylidene-2-propan-2-yl-10-oxa-2,14,18,19,22-pentazatetracyclo[14.5.2.04,9.019,23]tricosa-1(22),4(9),5,7,16(23),17,20-heptaene;(3R)-6-fluoro-8-methoxy-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;(3R)-6-fluoro-3-methyl-14-methylidene-8-propan-2-yloxy-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 is sourced from PubChem (CID 158427153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).