5-ethyl-6-fluoro-4-[8-fluoro-4-(1,4-oxazepan-4-yl)-2-[(1-propyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

C36H43F2N5O3 — CID 176662129

IUPAC5-ethyl-6-fluoro-4-[8-fluoro-4-(1,4-oxazepan-4-yl)-2-[(1-propyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
SMILESCCCN1CCCC2(COc3nc(N4CCCOCC4)c4cnc(-c5cc(O)cc6ccc(F)c(CC)c56)c(F)c4n3)CCCC12
InChIInChI=1S/C36H43F2N5O3/c1-3-13-42-14-6-12-36(11-5-8-29(36)42)22-46-35-40-33-27(34(41-35)43-15-7-17-45-18-16-43)21-39-32(31(33)38)26-20-24(44)19-23-9-10-28(37)25(4-2)30(23)26/h9-10,19-21,29,44H,3-8,11-18,22H2,1-2H3
InChIKeyYHHIOVJNCJQILM-UHFFFAOYSA-N
MW631.77 g/mol
LogP7.04
Rot. Bonds8

About 5-ethyl-6-fluoro-4-[8-fluoro-4-(1,4-oxazepan-4-yl)-2-[(1-propyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

5-ethyl-6-fluoro-4-[8-fluoro-4-(1,4-oxazepan-4-yl)-2-[(1-propyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 176662129) has the molecular formula C36H43F2N5O3 and a molecular weight of 631.77 g/mol. Its IUPAC name is 5-ethyl-6-fluoro-4-[8-fluoro-4-(1,4-oxazepan-4-yl)-2-[(1-propyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

Compound Name5-ethyl-6-fluoro-4-[8-fluoro-4-(1,4-oxazepan-4-yl)-2-[(1-propyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
PubChem CID176662129
Molecular FormulaC36H43F2N5O3
Molecular Weight631.77 g/mol
Exact Mass631.33
IUPAC Name5-ethyl-6-fluoro-4-[8-fluoro-4-(1,4-oxazepan-4-yl)-2-[(1-propyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
SMILESCCCN1CCCC2(COc3nc(N4CCCOCC4)c4cnc(-c5cc(O)cc6ccc(F)c(CC)c56)c(F)c4n3)CCCC12
InChIInChI=1S/C36H43F2N5O3/c1-3-13-42-14-6-12-36(11-5-8-29(36)42)22-46-35-40-33-27(34(41-35)43-15-7-17-45-18-16-43)21-39-32(31(33)38)26-20-24(44)19-23-9-10-28(37)25(4-2)30(23)26/h9-10,19-21,29,44H,3-8,11-18,22H2,1-2H3
InChIKeyYHHIOVJNCJQILM-UHFFFAOYSA-N
XLogP7.04
TPSA83.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.77
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-ethyl-6-fluoro-4-[8-fluoro-4-(1,4-oxazepan-4-yl)-2-[(1-propyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol with MolForge

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Related Compounds

5-ethyl-4-[2-[(1-ethyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-8-fluoro-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol
CID 170956518
4-[2-[[1-(cyclopropylmethyl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 176662092
5-ethynyl-6-fluoro-4-[8-fluoro-4-(1,4-oxazepan-4-yl)-2-[(1-propyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 176662381
5-ethyl-6-fluoro-4-[8-fluoro-2-[[1-[(3-methoxy-1-methylcyclobutyl)methyl]-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 178162293
4-[2-[[1-[2-(1-ethylazetidin-3-yl)ethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 176662260
4-[2-[[(4aS,7aR)-1-[2-(1,1-dioxothietan-3-yl)ethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 176746696
4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)-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 178162321
5-[4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]-3-ethylpentanal
CID 176662105
4-[2-[[(4aS)-1-(oxan-3-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 176662028
4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-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 176662136
4-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-4-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 170956800
4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[(4-methylsulfanyl-2-oxabicyclo[2.1.1]hexan-1-yl)methyl]-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 178162398

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-fluoro-4-[8-fluoro-4-(1,4-oxazepan-4-yl)-2-[(1-propyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The IUPAC name of 5-ethyl-6-fluoro-4-[8-fluoro-4-(1,4-oxazepan-4-yl)-2-[(1-propyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 176662129) is 5-ethyl-6-fluoro-4-[8-fluoro-4-(1,4-oxazepan-4-yl)-2-[(1-propyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.
What is the SMILES notation for 5-ethyl-6-fluoro-4-[8-fluoro-4-(1,4-oxazepan-4-yl)-2-[(1-propyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The canonical SMILES for 5-ethyl-6-fluoro-4-[8-fluoro-4-(1,4-oxazepan-4-yl)-2-[(1-propyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is CCCN1CCCC2(COc3nc(N4CCCOCC4)c4cnc(-c5cc(O)cc6ccc(F)c(CC)c56)c(F)c4n3)CCCC12.
What is the InChIKey of 5-ethyl-6-fluoro-4-[8-fluoro-4-(1,4-oxazepan-4-yl)-2-[(1-propyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The InChIKey is YHHIOVJNCJQILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43F2N5O3/c1-3-13-42-14-6-12-36(11-5-8-29(36)42)22-46-35-40-33-27(34(41-35)43-15-7-17-45-18-16-43)21-39-32(31(33)38)26-20-24(44)19-23-9-10-28(37)25(4-2)30(23)26/h9-10,19-21,29,44H,3-8,11-18,22H2,1-2H3.
What are the key properties of 5-ethyl-6-fluoro-4-[8-fluoro-4-(1,4-oxazepan-4-yl)-2-[(1-propyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
5-ethyl-6-fluoro-4-[8-fluoro-4-(1,4-oxazepan-4-yl)-2-[(1-propyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 631.77 g/mol, XLogP of 7.04, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-fluoro-4-[8-fluoro-4-(1,4-oxazepan-4-yl)-2-[(1-propyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 176662129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).