[(5S,6S)-6-(2,3-difluorophenyl)-5-hydroxyspiro[5,6,7,8-tetrahydrocyclohepta[b]pyridine-9,2'-cyclopropane]-1'-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate

C30H29F2N5O4 — CID 147518642

About [(5S,6S)-6-(2,3-difluorophenyl)-5-hydroxyspiro[5,6,7,8-tetrahydrocyclohepta[b]pyridine-9,2'-cyclopropane]-1'-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate

[(5S,6S)-6-(2,3-difluorophenyl)-5-hydroxyspiro[5,6,7,8-tetrahydrocyclohepta[b]pyridine-9,2'-cyclopropane]-1'-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate (PubChem CID 147518642) has the molecular formula C30H29F2N5O4 and a molecular weight of 561.59 g/mol. Its IUPAC name is [(5S,6S)-6-(2,3-difluorophenyl)-5-hydroxyspiro[5,6,7,8-tetrahydrocyclohepta[b]pyridine-9,2'-cyclopropane]-1'-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(5S,6S)-6-(2,3-difluorophenyl)-5-hydroxyspiro[5,6,7,8-tetrahydrocyclohepta[b]pyridine-9,2'-cyclopropane]-1'-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate
• PubChem CID: 147518642
• Molecular Formula: C30H29F2N5O4
• Molecular Weight: 561.59 g/mol
• Exact Mass: 561.22
• IUPAC Name: [(5S,6S)-6-(2,3-difluorophenyl)-5-hydroxyspiro[5,6,7,8-tetrahydrocyclohepta[b]pyridine-9,2'-cyclopropane]-1'-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate
• SMILES: O=C(OC1CC12CC[C@@H](c1cccc(F)c1F)[C@H](O)c1cccnc12)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
• InChI: InChI=1S/C30H29F2N5O4/c31-21-6-1-4-18(24(21)32)19-8-11-30(26-20(25(19)38)5-2-12-33-26)16-23(30)41-29(40)36-14-9-17(10-15-36)37-22-7-3-13-34-27(22)35-28(37)39/h1-7,12-13,17,19,23,25,38H,8-11,14-16H2,(H,34,35,39)/t19-,23?,25-,30?/m0/s1
• InChIKey: FKSNELPPJPXWRH-KVZIXOSXSA-N
• XLogP: 4.49
• TPSA: 113.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.59
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(5S,6S)-6-(2,3-difluorophenyl)-5-hydroxyspiro[5,6,7,8-tetrahydrocyclohepta[b]pyridine-9,2'-cyclopropane]-1'-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate?

The IUPAC name of [(5S,6S)-6-(2,3-difluorophenyl)-5-hydroxyspiro[5,6,7,8-tetrahydrocyclohepta[b]pyridine-9,2'-cyclopropane]-1'-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate (CID 147518642) is [(5S,6S)-6-(2,3-difluorophenyl)-5-hydroxyspiro[5,6,7,8-tetrahydrocyclohepta[b]pyridine-9,2'-cyclopropane]-1'-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate.

What is the SMILES notation for [(5S,6S)-6-(2,3-difluorophenyl)-5-hydroxyspiro[5,6,7,8-tetrahydrocyclohepta[b]pyridine-9,2'-cyclopropane]-1'-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate?

The canonical SMILES for [(5S,6S)-6-(2,3-difluorophenyl)-5-hydroxyspiro[5,6,7,8-tetrahydrocyclohepta[b]pyridine-9,2'-cyclopropane]-1'-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate is O=C(OC1CC12CC[C@@H](c1cccc(F)c1F)[C@H](O)c1cccnc12)N1CCC(n2c(=O)[nH]c3ncccc32)CC1.

What is the InChIKey of [(5S,6S)-6-(2,3-difluorophenyl)-5-hydroxyspiro[5,6,7,8-tetrahydrocyclohepta[b]pyridine-9,2'-cyclopropane]-1'-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate?

The InChIKey is FKSNELPPJPXWRH-KVZIXOSXSA-N. The full InChI is InChI=1S/C30H29F2N5O4/c31-21-6-1-4-18(24(21)32)19-8-11-30(26-20(25(19)38)5-2-12-33-26)16-23(30)41-29(40)36-14-9-17(10-15-36)37-22-7-3-13-34-27(22)35-28(37)39/h1-7,12-13,17,19,23,25,38H,8-11,14-16H2,(H,34,35,39)/t19-,23?,25-,30?/m0/s1.

What are the key properties of [(5S,6S)-6-(2,3-difluorophenyl)-5-hydroxyspiro[5,6,7,8-tetrahydrocyclohepta[b]pyridine-9,2'-cyclopropane]-1'-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate?

[(5S,6S)-6-(2,3-difluorophenyl)-5-hydroxyspiro[5,6,7,8-tetrahydrocyclohepta[b]pyridine-9,2'-cyclopropane]-1'-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate has a molecular weight of 561.59 g/mol, XLogP of 4.49, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S,6S)-6-(2,3-difluorophenyl)-5-hydroxyspiro[5,6,7,8-tetrahydrocyclohepta[b]pyridine-9,2'-cyclopropane]-1'-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 147518642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).