N-(2-chloro-6-fluorophenyl)-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrofuro[3,2-d][1]benzazepine-2-carboxamide

C42H37ClFN5O5 — CID 137389002

About N-(2-chloro-6-fluorophenyl)-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrofuro[3,2-d][1]benzazepine-2-carboxamide

N-(2-chloro-6-fluorophenyl)-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrofuro[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 137389002) has the molecular formula C42H37ClFN5O5 and a molecular weight of 746.24 g/mol. Its IUPAC name is N-(2-chloro-6-fluorophenyl)-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrofuro[3,2-d][1]benzazepine-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-chloro-6-fluorophenyl)-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrofuro[3,2-d][1]benzazepine-2-carboxamide
• PubChem CID: 137389002
• Molecular Formula: C42H37ClFN5O5
• Molecular Weight: 746.24 g/mol
• Exact Mass: 745.25
• IUPAC Name: N-(2-chloro-6-fluorophenyl)-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrofuro[3,2-d][1]benzazepine-2-carboxamide
• SMILES: O=C(Nc1c(F)cccc1Cl)c1cc2c(o1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3cc4c(nc3N3CC5(CCOCC5)C3)CCC4)cc1)CC2
• InChI: InChI=1S/C42H37ClFN5O5/c43-31-7-4-8-32(44)36(31)47-40(51)35-22-27-15-18-49(34-10-2-1-6-29(34)37(27)54-35)41(52)25-11-13-28(14-12-25)45-39(50)30-21-26-5-3-9-33(26)46-38(30)48-23-42(24-48)16-19-53-20-17-42/h1-2,4,6-8,10-14,21-22H,3,5,9,15-20,23-24H2,(H,45,50)(H,47,51)
• InChIKey: DMYXFQAKLCRPBZ-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 117.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.24
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-fluorophenyl)-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrofuro[3,2-d][1]benzazepine-2-carboxamide?

The IUPAC name of N-(2-chloro-6-fluorophenyl)-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrofuro[3,2-d][1]benzazepine-2-carboxamide (CID 137389002) is N-(2-chloro-6-fluorophenyl)-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrofuro[3,2-d][1]benzazepine-2-carboxamide.

What is the SMILES notation for N-(2-chloro-6-fluorophenyl)-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrofuro[3,2-d][1]benzazepine-2-carboxamide?

The canonical SMILES for N-(2-chloro-6-fluorophenyl)-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrofuro[3,2-d][1]benzazepine-2-carboxamide is O=C(Nc1c(F)cccc1Cl)c1cc2c(o1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3cc4c(nc3N3CC5(CCOCC5)C3)CCC4)cc1)CC2.

What is the InChIKey of N-(2-chloro-6-fluorophenyl)-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrofuro[3,2-d][1]benzazepine-2-carboxamide?

The InChIKey is DMYXFQAKLCRPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37ClFN5O5/c43-31-7-4-8-32(44)36(31)47-40(51)35-22-27-15-18-49(34-10-2-1-6-29(34)37(27)54-35)41(52)25-11-13-28(14-12-25)45-39(50)30-21-26-5-3-9-33(26)46-38(30)48-23-42(24-48)16-19-53-20-17-42/h1-2,4,6-8,10-14,21-22H,3,5,9,15-20,23-24H2,(H,45,50)(H,47,51).

What are the key properties of N-(2-chloro-6-fluorophenyl)-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrofuro[3,2-d][1]benzazepine-2-carboxamide?

N-(2-chloro-6-fluorophenyl)-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrofuro[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 746.24 g/mol, XLogP of 7.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-6-fluorophenyl)-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrofuro[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 137389002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).