(4S,13R,19R)-26-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-4-ethyl-25-fluoro-8-methyl-12,21-dioxa-2,5,8,15,23,27,30-heptazahexacyclo[20.7.1.12,6.113,19.015,19.024,29]dotriaconta-1(30),22,24,26,28-pentaen-9-one

C36H40F3N7O4 — CID 166137308

IUPAC(4S,13R,19R)-26-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-4-ethyl-25-fluoro-8-methyl-12,21-dioxa-2,5,8,15,23,27,30-heptazahexacyclo[20.7.1.12,6.113,19.015,19.024,29]dotriaconta-1(30),22,24,26,28-pentaen-9-one
SMILESCC[C@H]1CN2CC(CN(C)C(=O)CCO[C@H]3CN4CCC[C@]4(COc4nc2c2cnc(-c5cc(O)cc6ccc(F)c(F)c56)c(F)c2n4)C3)N1
InChIInChI=1S/C36H40F3N7O4/c1-3-21-16-45-17-22(41-21)15-44(2)28(48)7-10-49-24-13-36(8-4-9-46(36)18-24)19-50-35-42-33-26(34(45)43-35)14-40-32(31(33)39)25-12-23(47)11-20-5-6-27(37)30(38)29(20)25/h5-6,11-12,14,21-22,24,41,47H,3-4,7-10,13,15-19H2,1-2H3/t21-,22?,24+,36+/m0/s1
InChIKeyGZRSEQIWNWWDLQ-CXQRRVKASA-N
MW691.76 g/mol
LogP4.39
Rot. Bonds2

About (4S,13R,19R)-26-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-4-ethyl-25-fluoro-8-methyl-12,21-dioxa-2,5,8,15,23,27,30-heptazahexacyclo[20.7.1.12,6.113,19.015,19.024,29]dotriaconta-1(30),22,24,26,28-pentaen-9-one

(4S,13R,19R)-26-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-4-ethyl-25-fluoro-8-methyl-12,21-dioxa-2,5,8,15,23,27,30-heptazahexacyclo[20.7.1.12,6.113,19.015,19.024,29]dotriaconta-1(30),22,24,26,28-pentaen-9-one (PubChem CID 166137308) has the molecular formula C36H40F3N7O4 and a molecular weight of 691.76 g/mol. Its IUPAC name is (4S,13R,19R)-26-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-4-ethyl-25-fluoro-8-methyl-12,21-dioxa-2,5,8,15,23,27,30-heptazahexacyclo[20.7.1.12,6.113,19.015,19.024,29]dotriaconta-1(30),22,24,26,28-pentaen-9-one.

Molecular Properties

Compound Name(4S,13R,19R)-26-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-4-ethyl-25-fluoro-8-methyl-12,21-dioxa-2,5,8,15,23,27,30-heptazahexacyclo[20.7.1.12,6.113,19.015,19.024,29]dotriaconta-1(30),22,24,26,28-pentaen-9-one
PubChem CID166137308
Molecular FormulaC36H40F3N7O4
Molecular Weight691.76 g/mol
Exact Mass691.31
IUPAC Name(4S,13R,19R)-26-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-4-ethyl-25-fluoro-8-methyl-12,21-dioxa-2,5,8,15,23,27,30-heptazahexacyclo[20.7.1.12,6.113,19.015,19.024,29]dotriaconta-1(30),22,24,26,28-pentaen-9-one
SMILESCC[C@H]1CN2CC(CN(C)C(=O)CCO[C@H]3CN4CCC[C@]4(COc4nc2c2cnc(-c5cc(O)cc6ccc(F)c(F)c56)c(F)c2n4)C3)N1
InChIInChI=1S/C36H40F3N7O4/c1-3-21-16-45-17-22(41-21)15-44(2)28(48)7-10-49-24-13-36(8-4-9-46(36)18-24)19-50-35-42-33-26(34(45)43-35)14-40-32(31(33)39)25-12-23(47)11-20-5-6-27(37)30(38)29(20)25/h5-6,11-12,14,21-22,24,41,47H,3-4,7-10,13,15-19H2,1-2H3/t21-,22?,24+,36+/m0/s1
InChIKeyGZRSEQIWNWWDLQ-CXQRRVKASA-N
XLogP4.39
TPSA116.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.76
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (4S,13R,19R)-26-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-4-ethyl-25-fluoro-8-methyl-12,21-dioxa-2,5,8,15,23,27,30-heptazahexacyclo[20.7.1.12,6.113,19.015,19.024,29]dotriaconta-1(30),22,24,26,28-pentaen-9-one with MolForge

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Related Compounds

Mrtx-1133
CID 156124857
4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol
CID 156117314
4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-ol
CID 162369732
4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol
CID 162369733
4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S,4S,7aR)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol
CID 162369734
US11453683, Example 2
CID 155211114
5-Chloro-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 156124808
KRAS G12D inhibitor 5
CID 156124862
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 156124864
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol
CID 156124898
5-Chloro-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol
CID 156124910
4-(4-((1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-((tetrahydro-1H-pyrrolizin-7a(5H)-yl)methoxy)pyrido[4,3-d]pyrimidin-7-yl)-5-ethynylnaphthalen-2-ol
CID 156124936

Frequently Asked Questions

What is the IUPAC name of (4S,13R,19R)-26-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-4-ethyl-25-fluoro-8-methyl-12,21-dioxa-2,5,8,15,23,27,30-heptazahexacyclo[20.7.1.12,6.113,19.015,19.024,29]dotriaconta-1(30),22,24,26,28-pentaen-9-one?
The IUPAC name of (4S,13R,19R)-26-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-4-ethyl-25-fluoro-8-methyl-12,21-dioxa-2,5,8,15,23,27,30-heptazahexacyclo[20.7.1.12,6.113,19.015,19.024,29]dotriaconta-1(30),22,24,26,28-pentaen-9-one (CID 166137308) is (4S,13R,19R)-26-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-4-ethyl-25-fluoro-8-methyl-12,21-dioxa-2,5,8,15,23,27,30-heptazahexacyclo[20.7.1.12,6.113,19.015,19.024,29]dotriaconta-1(30),22,24,26,28-pentaen-9-one.
What is the SMILES notation for (4S,13R,19R)-26-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-4-ethyl-25-fluoro-8-methyl-12,21-dioxa-2,5,8,15,23,27,30-heptazahexacyclo[20.7.1.12,6.113,19.015,19.024,29]dotriaconta-1(30),22,24,26,28-pentaen-9-one?
The canonical SMILES for (4S,13R,19R)-26-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-4-ethyl-25-fluoro-8-methyl-12,21-dioxa-2,5,8,15,23,27,30-heptazahexacyclo[20.7.1.12,6.113,19.015,19.024,29]dotriaconta-1(30),22,24,26,28-pentaen-9-one is CC[C@H]1CN2CC(CN(C)C(=O)CCO[C@H]3CN4CCC[C@]4(COc4nc2c2cnc(-c5cc(O)cc6ccc(F)c(F)c56)c(F)c2n4)C3)N1.
What is the InChIKey of (4S,13R,19R)-26-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-4-ethyl-25-fluoro-8-methyl-12,21-dioxa-2,5,8,15,23,27,30-heptazahexacyclo[20.7.1.12,6.113,19.015,19.024,29]dotriaconta-1(30),22,24,26,28-pentaen-9-one?
The InChIKey is GZRSEQIWNWWDLQ-CXQRRVKASA-N. The full InChI is InChI=1S/C36H40F3N7O4/c1-3-21-16-45-17-22(41-21)15-44(2)28(48)7-10-49-24-13-36(8-4-9-46(36)18-24)19-50-35-42-33-26(34(45)43-35)14-40-32(31(33)39)25-12-23(47)11-20-5-6-27(37)30(38)29(20)25/h5-6,11-12,14,21-22,24,41,47H,3-4,7-10,13,15-19H2,1-2H3/t21-,22?,24+,36+/m0/s1.
What are the key properties of (4S,13R,19R)-26-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-4-ethyl-25-fluoro-8-methyl-12,21-dioxa-2,5,8,15,23,27,30-heptazahexacyclo[20.7.1.12,6.113,19.015,19.024,29]dotriaconta-1(30),22,24,26,28-pentaen-9-one?
(4S,13R,19R)-26-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-4-ethyl-25-fluoro-8-methyl-12,21-dioxa-2,5,8,15,23,27,30-heptazahexacyclo[20.7.1.12,6.113,19.015,19.024,29]dotriaconta-1(30),22,24,26,28-pentaen-9-one has a molecular weight of 691.76 g/mol, XLogP of 4.39, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,13R,19R)-26-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-4-ethyl-25-fluoro-8-methyl-12,21-dioxa-2,5,8,15,23,27,30-heptazahexacyclo[20.7.1.12,6.113,19.015,19.024,29]dotriaconta-1(30),22,24,26,28-pentaen-9-one is sourced from PubChem (CID 166137308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).