(1R,4R)-5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-3-one

C32H31F3N6O3 — CID 171767216

IUPAC(1R,4R)-5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@H]6C[C@@H]5C(=O)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C32H31F3N6O3/c1-2-20-23(34)5-4-16-8-19(42)10-21(25(16)20)27-26(35)28-22(12-36-27)29(41-14-18-9-24(41)30(43)37-18)39-31(38-28)44-15-32-6-3-7-40(32)13-17(33)11-32/h4-5,8,10,12,17-18,24,42H,2-3,6-7,9,11,13-15H2,1H3,(H,37,43)/t17-,18-,24-,32+/m1/s1
InChIKeyYFDQSDLHIQYWTR-URWGBCRGSA-N
MW604.63 g/mol
LogP4.42
Rot. Bonds6

About (1R,4R)-5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-3-one

(1R,4R)-5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-3-one (PubChem CID 171767216) has the molecular formula C32H31F3N6O3 and a molecular weight of 604.63 g/mol. Its IUPAC name is (1R,4R)-5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1R,4R)-5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-3-one
PubChem CID171767216
Molecular FormulaC32H31F3N6O3
Molecular Weight604.63 g/mol
Exact Mass604.24
IUPAC Name(1R,4R)-5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@H]6C[C@@H]5C(=O)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C32H31F3N6O3/c1-2-20-23(34)5-4-16-8-19(42)10-21(25(16)20)27-26(35)28-22(12-36-27)29(41-14-18-9-24(41)30(43)37-18)39-31(38-28)44-15-32-6-3-7-40(32)13-17(33)11-32/h4-5,8,10,12,17-18,24,42H,2-3,6-7,9,11,13-15H2,1H3,(H,37,43)/t17-,18-,24-,32+/m1/s1
InChIKeyYFDQSDLHIQYWTR-URWGBCRGSA-N
XLogP4.42
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.63
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1R,4R)-5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1R,4R)-5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-3-one (CID 171767216) is (1R,4R)-5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1R,4R)-5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1R,4R)-5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-3-one is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@H]6C[C@@H]5C(=O)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.
What is the InChIKey of (1R,4R)-5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
The InChIKey is YFDQSDLHIQYWTR-URWGBCRGSA-N. The full InChI is InChI=1S/C32H31F3N6O3/c1-2-20-23(34)5-4-16-8-19(42)10-21(25(16)20)27-26(35)28-22(12-36-27)29(41-14-18-9-24(41)30(43)37-18)39-31(38-28)44-15-32-6-3-7-40(32)13-17(33)11-32/h4-5,8,10,12,17-18,24,42H,2-3,6-7,9,11,13-15H2,1H3,(H,37,43)/t17-,18-,24-,32+/m1/s1.
What are the key properties of (1R,4R)-5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
(1R,4R)-5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-3-one has a molecular weight of 604.63 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 171767216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).