4-[2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-7-(6-chloro-5-cyclopropyl-1H-indazol-4-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol

C32H37ClFN7O4 — CID 176662525

IUPAC4-[2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-7-(6-chloro-5-cyclopropyl-1H-indazol-4-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol
SMILESCOc1nc(-c2c(C3CC3)c(Cl)cc3[nH]ncc23)c(F)c2nc(OCC34CCCNC3CCC4)nc(N3CCOCC(O)C3)c12
InChIInChI=1S/C32H37ClFN7O4/c1-43-30-25-28(26(34)27(37-30)24-19-13-36-40-21(19)12-20(33)23(24)17-5-6-17)38-31(39-29(25)41-10-11-44-15-18(42)14-41)45-16-32-7-2-4-22(32)35-9-3-8-32/h12-13,17-18,22,35,42H,2-11,14-16H2,1H3,(H,36,40)
InChIKeyNSQHFMQNZJVTGU-UHFFFAOYSA-N
MW638.14 g/mol
LogP4.75
Rot. Bonds7

About 4-[2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-7-(6-chloro-5-cyclopropyl-1H-indazol-4-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol

4-[2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-7-(6-chloro-5-cyclopropyl-1H-indazol-4-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol (PubChem CID 176662525) has the molecular formula C32H37ClFN7O4 and a molecular weight of 638.14 g/mol. Its IUPAC name is 4-[2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-7-(6-chloro-5-cyclopropyl-1H-indazol-4-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol.

Molecular Properties

Compound Name4-[2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-7-(6-chloro-5-cyclopropyl-1H-indazol-4-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol
PubChem CID176662525
Molecular FormulaC32H37ClFN7O4
Molecular Weight638.14 g/mol
Exact Mass637.26
IUPAC Name4-[2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-7-(6-chloro-5-cyclopropyl-1H-indazol-4-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol
SMILESCOc1nc(-c2c(C3CC3)c(Cl)cc3[nH]ncc23)c(F)c2nc(OCC34CCCNC3CCC4)nc(N3CCOCC(O)C3)c12
InChIInChI=1S/C32H37ClFN7O4/c1-43-30-25-28(26(34)27(37-30)24-19-13-36-40-21(19)12-20(33)23(24)17-5-6-17)38-31(39-29(25)41-10-11-44-15-18(42)14-41)45-16-32-7-2-4-22(32)35-9-3-8-32/h12-13,17-18,22,35,42H,2-11,14-16H2,1H3,(H,36,40)
InChIKeyNSQHFMQNZJVTGU-UHFFFAOYSA-N
XLogP4.75
TPSA130.54 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.14
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-[2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-7-(6-chloro-5-cyclopropyl-1H-indazol-4-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol with MolForge

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Launch Full Analysis

Related Compounds

(6S)-4-[2-[(7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-cyclopenta[b]pyridin-4a-yl)methoxy]-7-(6-chloro-5-cyclopropyl-1H-indazol-4-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 176663054
4-[7-(6-chloro-5-methyl-1H-indazol-4-yl)-8-fluoro-5-methoxy-2-[[1-(7-oxaspiro[3.5]nonan-2-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol;ethane
CID 176662891
4-[7-(6-chloro-5-cyclopropyl-1H-indazol-4-yl)-8-fluoro-5-methoxy-2-[[1-(3-methoxycyclobutyl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane
CID 176663027
(6S)-4-[7-(6-chloro-5-cyclopropyl-1H-indazol-4-yl)-8-fluoro-5-methoxy-2-[[1-(2-oxaspiro[3.5]nonan-7-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 176662987
4-[2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol
CID 176662494
4-[7-(6-chloro-5-methyl-1H-indazol-4-yl)-8-fluoro-5-methoxy-2-[[1-(6-oxaspiro[3.5]nonan-2-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 178162487
4-[(5Z,6Z)-2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-6-[2-(5-chloro-6-methyl-1H-indazol-4-yl)-1-fluoroethylidene]-5-[fluoro-(methylideneamino)methylidene]pyrimidin-4-yl]-1,4-oxazepan-6-ol;fluoromethanol
CID 176662529
4-[7-(6-chloro-5-methyl-1H-indazol-4-yl)-2-[[1-(2,2-dioxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 176663176
1-[7-(5-chloro-6-methyl-1H-indazol-4-yl)-8-fluoro-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 176663248
(2R,6S)-4-[2-[[(4aS,7aR)-1-[(2S,6R)-2,6-dimethyloxan-4-yl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(6-chloro-5-methyl-1H-indazol-4-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)-6-methyl-1,4-oxazepan-6-ol
CID 178162214
[1-[7-(5-chloro-6-methyl-1H-indazol-4-yl)-2-[(1-cyclobutyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]methylcarbamic acid;methoxymethane
CID 176662578
4-[8-fluoro-7-(3-hydroxy-8-methylnaphthalen-1-yl)-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol
CID 176662815

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-7-(6-chloro-5-cyclopropyl-1H-indazol-4-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol?
The IUPAC name of 4-[2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-7-(6-chloro-5-cyclopropyl-1H-indazol-4-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol (CID 176662525) is 4-[2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-7-(6-chloro-5-cyclopropyl-1H-indazol-4-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol.
What is the SMILES notation for 4-[2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-7-(6-chloro-5-cyclopropyl-1H-indazol-4-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol?
The canonical SMILES for 4-[2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-7-(6-chloro-5-cyclopropyl-1H-indazol-4-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol is COc1nc(-c2c(C3CC3)c(Cl)cc3[nH]ncc23)c(F)c2nc(OCC34CCCNC3CCC4)nc(N3CCOCC(O)C3)c12.
What is the InChIKey of 4-[2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-7-(6-chloro-5-cyclopropyl-1H-indazol-4-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol?
The InChIKey is NSQHFMQNZJVTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClFN7O4/c1-43-30-25-28(26(34)27(37-30)24-19-13-36-40-21(19)12-20(33)23(24)17-5-6-17)38-31(39-29(25)41-10-11-44-15-18(42)14-41)45-16-32-7-2-4-22(32)35-9-3-8-32/h12-13,17-18,22,35,42H,2-11,14-16H2,1H3,(H,36,40).
What are the key properties of 4-[2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-7-(6-chloro-5-cyclopropyl-1H-indazol-4-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol?
4-[2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-7-(6-chloro-5-cyclopropyl-1H-indazol-4-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol has a molecular weight of 638.14 g/mol, XLogP of 4.75, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-7-(6-chloro-5-cyclopropyl-1H-indazol-4-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol is sourced from PubChem (CID 176662525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).