(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,12S)-12-(difluoromethyl)-6-fluoro-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,12R)-12-(difluoromethyl)-6-fluoro-3-methyl-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-14-one

C58H58F7N15O4 — CID 157099459

IUPAC(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,12S)-12-(difluoromethyl)-6-fluoro-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,12R)-12-(difluoromethyl)-6-fluoro-3-methyl-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-14-one
SMILESC=C1N[C@@H](CC)COc2ccc(F)cc2[C@@H](CC)Nc2ccn3ncc1c3n2.C=C1N[C@H](C(F)F)COc2ccc(F)cc2[C@@H](C)Nc2ccn3ncc1c3n2.C[C@H]1Nc2ccn3ncc(c3n2)C(=O)N[C@@H](C(F)F)COc2ccc(F)cc21
InChIInChI=1S/C21H24FN5O.C19H18F3N5O.C18H16F3N5O2/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;1-10-13-7-12(20)3-4-16(13)28-9-15(18(21)22)24-11(2)14-8-23-27-6-5-17(25-10)26-19(14)27;1-9-11-6-10(19)2-3-14(11)28-8-13(16(20)21)24-18(27)12-7-22-26-5-4-15(23-9)25-17(12)26/h6-11,15,18,24H,3-5,12H2,1-2H3,(H,25,26);3-8,10,15,18,24H,2,9H2,1H3,(H,25,26);2-7,9,13,16H,8H2,1H3,(H,23,25)(H,24,27)/t15-,18+;10-,15+;9-,13-/m011/s1
InChIKeyAFPDMSULZHIXLG-JGWBYMQHSA-N
MW1162.19 g/mol
LogP10.59
Rot. Bonds4

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,12S)-12-(difluoromethyl)-6-fluoro-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,12R)-12-(difluoromethyl)-6-fluoro-3-methyl-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-14-one

(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,12S)-12-(difluoromethyl)-6-fluoro-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,12R)-12-(difluoromethyl)-6-fluoro-3-methyl-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-14-one (PubChem CID 157099459) has the molecular formula C58H58F7N15O4 and a molecular weight of 1162.19 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,12S)-12-(difluoromethyl)-6-fluoro-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,12R)-12-(difluoromethyl)-6-fluoro-3-methyl-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-14-one.

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,12S)-12-(difluoromethyl)-6-fluoro-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,12R)-12-(difluoromethyl)-6-fluoro-3-methyl-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-14-one
PubChem CID157099459
Molecular FormulaC58H58F7N15O4
Molecular Weight1162.19 g/mol
Exact Mass1161.47
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,12S)-12-(difluoromethyl)-6-fluoro-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,12R)-12-(difluoromethyl)-6-fluoro-3-methyl-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-14-one
SMILESC=C1N[C@@H](CC)COc2ccc(F)cc2[C@@H](CC)Nc2ccn3ncc1c3n2.C=C1N[C@H](C(F)F)COc2ccc(F)cc2[C@@H](C)Nc2ccn3ncc1c3n2.C[C@H]1Nc2ccn3ncc(c3n2)C(=O)N[C@@H](C(F)F)COc2ccc(F)cc21
InChIInChI=1S/C21H24FN5O.C19H18F3N5O.C18H16F3N5O2/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;1-10-13-7-12(20)3-4-16(13)28-9-15(18(21)22)24-11(2)14-8-23-27-6-5-17(25-10)26-19(14)27;1-9-11-6-10(19)2-3-14(11)28-8-13(16(20)21)24-18(27)12-7-22-26-5-4-15(23-9)25-17(12)26/h6-11,15,18,24H,3-5,12H2,1-2H3,(H,25,26);3-8,10,15,18,24H,2,9H2,1H3,(H,25,26);2-7,9,13,16H,8H2,1H3,(H,23,25)(H,24,27)/t15-,18+;10-,15+;9-,13-/m011/s1
InChIKeyAFPDMSULZHIXLG-JGWBYMQHSA-N
XLogP10.59
TPSA207.51 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds4
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001162.19
LogP ≤ 510.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze (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,12S)-12-(difluoromethyl)-6-fluoro-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,12R)-12-(difluoromethyl)-6-fluoro-3-methyl-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-14-one with MolForge

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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,12S)-12-(difluoromethyl)-6-fluoro-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,12R)-12-(difluoromethyl)-6-fluoro-3-methyl-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-14-one?
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,12S)-12-(difluoromethyl)-6-fluoro-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,12R)-12-(difluoromethyl)-6-fluoro-3-methyl-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-14-one (CID 157099459) 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,12S)-12-(difluoromethyl)-6-fluoro-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,12R)-12-(difluoromethyl)-6-fluoro-3-methyl-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-14-one.
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,12S)-12-(difluoromethyl)-6-fluoro-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,12R)-12-(difluoromethyl)-6-fluoro-3-methyl-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-14-one?
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,12S)-12-(difluoromethyl)-6-fluoro-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,12R)-12-(difluoromethyl)-6-fluoro-3-methyl-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-14-one is C=C1N[C@@H](CC)COc2ccc(F)cc2[C@@H](CC)Nc2ccn3ncc1c3n2.C=C1N[C@H](C(F)F)COc2ccc(F)cc2[C@@H](C)Nc2ccn3ncc1c3n2.C[C@H]1Nc2ccn3ncc(c3n2)C(=O)N[C@@H](C(F)F)COc2ccc(F)cc21.
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,12S)-12-(difluoromethyl)-6-fluoro-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,12R)-12-(difluoromethyl)-6-fluoro-3-methyl-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-14-one?
The InChIKey is AFPDMSULZHIXLG-JGWBYMQHSA-N. The full InChI is InChI=1S/C21H24FN5O.C19H18F3N5O.C18H16F3N5O2/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;1-10-13-7-12(20)3-4-16(13)28-9-15(18(21)22)24-11(2)14-8-23-27-6-5-17(25-10)26-19(14)27;1-9-11-6-10(19)2-3-14(11)28-8-13(16(20)21)24-18(27)12-7-22-26-5-4-15(23-9)25-17(12)26/h6-11,15,18,24H,3-5,12H2,1-2H3,(H,25,26);3-8,10,15,18,24H,2,9H2,1H3,(H,25,26);2-7,9,13,16H,8H2,1H3,(H,23,25)(H,24,27)/t15-,18+;10-,15+;9-,13-/m011/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,12S)-12-(difluoromethyl)-6-fluoro-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,12R)-12-(difluoromethyl)-6-fluoro-3-methyl-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-14-one?
(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,12S)-12-(difluoromethyl)-6-fluoro-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,12R)-12-(difluoromethyl)-6-fluoro-3-methyl-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-14-one has a molecular weight of 1162.19 g/mol, XLogP of 10.59, 4 rotatable bonds, 6 hydrogen bond donors, and 18 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,12S)-12-(difluoromethyl)-6-fluoro-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,12R)-12-(difluoromethyl)-6-fluoro-3-methyl-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-14-one is sourced from PubChem (CID 157099459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).