(4R,7S,14R,20R)-27-(8-ethenyl-7-fluoro-3-hydroxynaphthalen-1-yl)-26-fluoro-9-methyl-13,22-dioxa-2,9,16,24,28,31,33-heptazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-10-one

C38H41F2N7O4 — CID 166137174

IUPAC(4R,7S,14R,20R)-27-(8-ethenyl-7-fluoro-3-hydroxynaphthalen-1-yl)-26-fluoro-9-methyl-13,22-dioxa-2,9,16,24,28,31,33-heptazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-10-one
SMILESC=Cc1c(F)ccc2cc(O)cc(-c3ncc4c5nc(nc4c3F)OC[C@]34CCCN3C[C@@H](C4)OCCC(=O)N(C)C[C@]34CC[C@H](CN5C3)N4)c12
InChIInChI=1S/C38H41F2N7O4/c1-3-26-29(39)6-5-22-13-24(48)14-27(31(22)26)33-32(40)34-28(16-41-33)35-43-36(42-34)51-21-38-9-4-11-47(38)18-25(15-38)50-12-8-30(49)45(2)19-37-10-7-23(44-37)17-46(35)20-37/h3,5-6,13-14,16,23,25,44,48H,1,4,7-12,15,17-21H2,2H3/t23-,25-,37-,38-/m1/s1
InChIKeyOYPSWFPQXBAWQE-NUYPPXNFSA-N
MW697.79 g/mol
LogP4.65
Rot. Bonds2

About (4R,7S,14R,20R)-27-(8-ethenyl-7-fluoro-3-hydroxynaphthalen-1-yl)-26-fluoro-9-methyl-13,22-dioxa-2,9,16,24,28,31,33-heptazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-10-one

(4R,7S,14R,20R)-27-(8-ethenyl-7-fluoro-3-hydroxynaphthalen-1-yl)-26-fluoro-9-methyl-13,22-dioxa-2,9,16,24,28,31,33-heptazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-10-one (PubChem CID 166137174) has the molecular formula C38H41F2N7O4 and a molecular weight of 697.79 g/mol. Its IUPAC name is (4R,7S,14R,20R)-27-(8-ethenyl-7-fluoro-3-hydroxynaphthalen-1-yl)-26-fluoro-9-methyl-13,22-dioxa-2,9,16,24,28,31,33-heptazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-10-one.

Molecular Properties

Compound Name(4R,7S,14R,20R)-27-(8-ethenyl-7-fluoro-3-hydroxynaphthalen-1-yl)-26-fluoro-9-methyl-13,22-dioxa-2,9,16,24,28,31,33-heptazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-10-one
PubChem CID166137174
Molecular FormulaC38H41F2N7O4
Molecular Weight697.79 g/mol
Exact Mass697.32
IUPAC Name(4R,7S,14R,20R)-27-(8-ethenyl-7-fluoro-3-hydroxynaphthalen-1-yl)-26-fluoro-9-methyl-13,22-dioxa-2,9,16,24,28,31,33-heptazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-10-one
SMILESC=Cc1c(F)ccc2cc(O)cc(-c3ncc4c5nc(nc4c3F)OC[C@]34CCCN3C[C@@H](C4)OCCC(=O)N(C)C[C@]34CC[C@H](CN5C3)N4)c12
InChIInChI=1S/C38H41F2N7O4/c1-3-26-29(39)6-5-22-13-24(48)14-27(31(22)26)33-32(40)34-28(16-41-33)35-43-36(42-34)51-21-38-9-4-11-47(38)18-25(15-38)50-12-8-30(49)45(2)19-37-10-7-23(44-37)17-46(35)20-37/h3,5-6,13-14,16,23,25,44,48H,1,4,7-12,15,17-21H2,2H3/t23-,25-,37-,38-/m1/s1
InChIKeyOYPSWFPQXBAWQE-NUYPPXNFSA-N
XLogP4.65
TPSA116.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500697.79
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (4R,7S,14R,20R)-27-(8-ethenyl-7-fluoro-3-hydroxynaphthalen-1-yl)-26-fluoro-9-methyl-13,22-dioxa-2,9,16,24,28,31,33-heptazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-10-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 (4R,7S,14R,20R)-27-(8-ethenyl-7-fluoro-3-hydroxynaphthalen-1-yl)-26-fluoro-9-methyl-13,22-dioxa-2,9,16,24,28,31,33-heptazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-10-one?
The IUPAC name of (4R,7S,14R,20R)-27-(8-ethenyl-7-fluoro-3-hydroxynaphthalen-1-yl)-26-fluoro-9-methyl-13,22-dioxa-2,9,16,24,28,31,33-heptazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-10-one (CID 166137174) is (4R,7S,14R,20R)-27-(8-ethenyl-7-fluoro-3-hydroxynaphthalen-1-yl)-26-fluoro-9-methyl-13,22-dioxa-2,9,16,24,28,31,33-heptazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-10-one.
What is the SMILES notation for (4R,7S,14R,20R)-27-(8-ethenyl-7-fluoro-3-hydroxynaphthalen-1-yl)-26-fluoro-9-methyl-13,22-dioxa-2,9,16,24,28,31,33-heptazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-10-one?
The canonical SMILES for (4R,7S,14R,20R)-27-(8-ethenyl-7-fluoro-3-hydroxynaphthalen-1-yl)-26-fluoro-9-methyl-13,22-dioxa-2,9,16,24,28,31,33-heptazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-10-one is C=Cc1c(F)ccc2cc(O)cc(-c3ncc4c5nc(nc4c3F)OC[C@]34CCCN3C[C@@H](C4)OCCC(=O)N(C)C[C@]34CC[C@H](CN5C3)N4)c12.
What is the InChIKey of (4R,7S,14R,20R)-27-(8-ethenyl-7-fluoro-3-hydroxynaphthalen-1-yl)-26-fluoro-9-methyl-13,22-dioxa-2,9,16,24,28,31,33-heptazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-10-one?
The InChIKey is OYPSWFPQXBAWQE-NUYPPXNFSA-N. The full InChI is InChI=1S/C38H41F2N7O4/c1-3-26-29(39)6-5-22-13-24(48)14-27(31(22)26)33-32(40)34-28(16-41-33)35-43-36(42-34)51-21-38-9-4-11-47(38)18-25(15-38)50-12-8-30(49)45(2)19-37-10-7-23(44-37)17-46(35)20-37/h3,5-6,13-14,16,23,25,44,48H,1,4,7-12,15,17-21H2,2H3/t23-,25-,37-,38-/m1/s1.
What are the key properties of (4R,7S,14R,20R)-27-(8-ethenyl-7-fluoro-3-hydroxynaphthalen-1-yl)-26-fluoro-9-methyl-13,22-dioxa-2,9,16,24,28,31,33-heptazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-10-one?
(4R,7S,14R,20R)-27-(8-ethenyl-7-fluoro-3-hydroxynaphthalen-1-yl)-26-fluoro-9-methyl-13,22-dioxa-2,9,16,24,28,31,33-heptazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-10-one has a molecular weight of 697.79 g/mol, XLogP of 4.65, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,14R,20R)-27-(8-ethenyl-7-fluoro-3-hydroxynaphthalen-1-yl)-26-fluoro-9-methyl-13,22-dioxa-2,9,16,24,28,31,33-heptazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-10-one is sourced from PubChem (CID 166137174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).