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

C37H45ClFN7O4 — CID 176663027

IUPAC4-[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
SMILESCOc1nc(-c2c(C3CC3)c(Cl)cc3[nH]ncc23)c(F)c2nc(OCC34CCCC3N(C3CC(OC)C3)CCC4)nc(N3CCCOCC3)c12
InChIInChI=1S/C37H45ClFN7O4/c1-47-23-16-22(17-23)46-12-4-10-37(9-3-6-27(37)46)20-50-36-42-33-30(34(43-36)45-11-5-14-49-15-13-45)35(48-2)41-32(31(33)39)29-24-19-40-44-26(24)18-25(38)28(29)21-7-8-21/h18-19,21-23,27H,3-17,20H2,1-2H3,(H,40,44)
InChIKeyGQBVSDYVNXBUKT-UHFFFAOYSA-N
MW706.26 g/mol
LogP6.66
Rot. Bonds9

About 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

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 (PubChem CID 176663027) has the molecular formula C37H45ClFN7O4 and a molecular weight of 706.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID176663027
Molecular FormulaC37H45ClFN7O4
Molecular Weight706.26 g/mol
Exact Mass705.32
IUPAC Name4-[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
SMILESCOc1nc(-c2c(C3CC3)c(Cl)cc3[nH]ncc23)c(F)c2nc(OCC34CCCC3N(C3CC(OC)C3)CCC4)nc(N3CCCOCC3)c12
InChIInChI=1S/C37H45ClFN7O4/c1-47-23-16-22(17-23)46-12-4-10-37(9-3-6-27(37)46)20-50-36-42-33-30(34(43-36)45-11-5-14-49-15-13-45)35(48-2)41-32(31(33)39)29-24-19-40-44-26(24)18-25(38)28(29)21-7-8-21/h18-19,21-23,27H,3-17,20H2,1-2H3,(H,40,44)
InChIKeyGQBVSDYVNXBUKT-UHFFFAOYSA-N
XLogP6.66
TPSA110.75 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.26
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

(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-[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-[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-[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
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
5-ethyl-6-fluoro-4-[8-fluoro-5-methoxy-2-[[1-(3-methoxycyclobutyl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 176662879
(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
9-[7-(5-chloro-6-methyl-1H-indazol-4-yl)-2-[[1-(2,6-dimethyloxan-4-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]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 176663046
[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
(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
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
(5S)-9-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[1-[(2R,6S)-2,6-dimethyloxan-4-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]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 176662984

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1nc(-c2c(C3CC3)c(Cl)cc3[nH]ncc23)c(F)c2nc(OCC34CCCC3N(C3CC(OC)C3)CCC4)nc(N3CCCOCC3)c12.
What is the InChIKey of 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?
The InChIKey is GQBVSDYVNXBUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45ClFN7O4/c1-47-23-16-22(17-23)46-12-4-10-37(9-3-6-27(37)46)20-50-36-42-33-30(34(43-36)45-11-5-14-49-15-13-45)35(48-2)41-32(31(33)39)29-24-19-40-44-26(24)18-25(38)28(29)21-7-8-21/h18-19,21-23,27H,3-17,20H2,1-2H3,(H,40,44).
What are the key properties of 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?
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 has a molecular weight of 706.26 g/mol, XLogP of 6.66, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176663027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).