(6R,13R,19R)-6-ethyl-26-(8-ethyl-3-hydroxynaphthalen-1-yl)-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

C38H46FN7O4 — CID 166137170

IUPAC(6R,13R,19R)-6-ethyl-26-(8-ethyl-3-hydroxynaphthalen-1-yl)-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
SMILESCCc1cccc2cc(O)cc(-c3ncc4c5nc(nc4c3F)OC[C@]34CCCN3C[C@@H](C4)OCCC(=O)N(C)C[C@@]3(CC)CN5CCN3)c12
InChIInChI=1S/C38H46FN7O4/c1-4-24-8-6-9-25-16-26(47)17-28(31(24)25)33-32(39)34-29(19-40-33)35-43-36(42-34)50-23-38-11-7-13-46(38)20-27(18-38)49-15-10-30(48)44(3)21-37(5-2)22-45(35)14-12-41-37/h6,8-9,16-17,19,27,41,47H,4-5,7,10-15,18,20-23H2,1-3H3/t27-,37+,38-/m1/s1
InChIKeyKWVPGCHHHIPQCY-IBBVPZAZSA-N
MW683.83 g/mol
LogP4.67
Rot. Bonds3

About (6R,13R,19R)-6-ethyl-26-(8-ethyl-3-hydroxynaphthalen-1-yl)-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

(6R,13R,19R)-6-ethyl-26-(8-ethyl-3-hydroxynaphthalen-1-yl)-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 166137170) has the molecular formula C38H46FN7O4 and a molecular weight of 683.83 g/mol. Its IUPAC name is (6R,13R,19R)-6-ethyl-26-(8-ethyl-3-hydroxynaphthalen-1-yl)-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(6R,13R,19R)-6-ethyl-26-(8-ethyl-3-hydroxynaphthalen-1-yl)-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 CID166137170
Molecular FormulaC38H46FN7O4
Molecular Weight683.83 g/mol
Exact Mass683.36
IUPAC Name(6R,13R,19R)-6-ethyl-26-(8-ethyl-3-hydroxynaphthalen-1-yl)-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
SMILESCCc1cccc2cc(O)cc(-c3ncc4c5nc(nc4c3F)OC[C@]34CCCN3C[C@@H](C4)OCCC(=O)N(C)C[C@@]3(CC)CN5CCN3)c12
InChIInChI=1S/C38H46FN7O4/c1-4-24-8-6-9-25-16-26(47)17-28(31(24)25)33-32(39)34-29(19-40-33)35-43-36(42-34)50-23-38-11-7-13-46(38)20-27(18-38)49-15-10-30(48)44(3)21-37(5-2)22-45(35)14-12-41-37/h6,8-9,16-17,19,27,41,47H,4-5,7,10-15,18,20-23H2,1-3H3/t27-,37+,38-/m1/s1
InChIKeyKWVPGCHHHIPQCY-IBBVPZAZSA-N
XLogP4.67
TPSA116.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.83
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (6R,13R,19R)-6-ethyl-26-(8-ethyl-3-hydroxynaphthalen-1-yl)-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 (6R,13R,19R)-6-ethyl-26-(8-ethyl-3-hydroxynaphthalen-1-yl)-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 (6R,13R,19R)-6-ethyl-26-(8-ethyl-3-hydroxynaphthalen-1-yl)-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 166137170) is (6R,13R,19R)-6-ethyl-26-(8-ethyl-3-hydroxynaphthalen-1-yl)-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 (6R,13R,19R)-6-ethyl-26-(8-ethyl-3-hydroxynaphthalen-1-yl)-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 (6R,13R,19R)-6-ethyl-26-(8-ethyl-3-hydroxynaphthalen-1-yl)-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 CCc1cccc2cc(O)cc(-c3ncc4c5nc(nc4c3F)OC[C@]34CCCN3C[C@@H](C4)OCCC(=O)N(C)C[C@@]3(CC)CN5CCN3)c12.
What is the InChIKey of (6R,13R,19R)-6-ethyl-26-(8-ethyl-3-hydroxynaphthalen-1-yl)-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 KWVPGCHHHIPQCY-IBBVPZAZSA-N. The full InChI is InChI=1S/C38H46FN7O4/c1-4-24-8-6-9-25-16-26(47)17-28(31(24)25)33-32(39)34-29(19-40-33)35-43-36(42-34)50-23-38-11-7-13-46(38)20-27(18-38)49-15-10-30(48)44(3)21-37(5-2)22-45(35)14-12-41-37/h6,8-9,16-17,19,27,41,47H,4-5,7,10-15,18,20-23H2,1-3H3/t27-,37+,38-/m1/s1.
What are the key properties of (6R,13R,19R)-6-ethyl-26-(8-ethyl-3-hydroxynaphthalen-1-yl)-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?
(6R,13R,19R)-6-ethyl-26-(8-ethyl-3-hydroxynaphthalen-1-yl)-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 683.83 g/mol, XLogP of 4.67, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,13R,19R)-6-ethyl-26-(8-ethyl-3-hydroxynaphthalen-1-yl)-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 166137170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).