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

C40H35ClFN5O4S — CID 121276400

IUPACN-(2-chloro-6-fluorophenyl)-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
SMILESCc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3CCc4cc(C(=O)Nc5c(F)cccc5Cl)sc4-c4ccccc43)cc2)c1
InChIInChI=1S/C40H35ClFN5O4S/c1-24-19-29(36(43-21-24)46-22-40(23-46)14-17-51-18-15-40)37(48)44-27-11-9-25(10-12-27)39(50)47-16-13-26-20-33(52-35(26)28-5-2-3-8-32(28)47)38(49)45-34-30(41)6-4-7-31(34)42/h2-12,19-21H,13-18,22-23H2,1H3,(H,44,48)(H,45,49)
InChIKeyBSOMLMJFYLUSAW-UHFFFAOYSA-N
MW736.27 g/mol
LogP8.24
Rot. Bonds6

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

N-(2-chloro-6-fluorophenyl)-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 121276400) has the molecular formula C40H35ClFN5O4S and a molecular weight of 736.27 g/mol. Its IUPAC name is N-(2-chloro-6-fluorophenyl)-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-fluorophenyl)-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
PubChem CID121276400
Molecular FormulaC40H35ClFN5O4S
Molecular Weight736.27 g/mol
Exact Mass735.21
IUPAC NameN-(2-chloro-6-fluorophenyl)-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
SMILESCc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3CCc4cc(C(=O)Nc5c(F)cccc5Cl)sc4-c4ccccc43)cc2)c1
InChIInChI=1S/C40H35ClFN5O4S/c1-24-19-29(36(43-21-24)46-22-40(23-46)14-17-51-18-15-40)37(48)44-27-11-9-25(10-12-27)39(50)47-16-13-26-20-33(52-35(26)28-5-2-3-8-32(28)47)38(49)45-34-30(41)6-4-7-31(34)42/h2-12,19-21H,13-18,22-23H2,1H3,(H,44,48)(H,45,49)
InChIKeyBSOMLMJFYLUSAW-UHFFFAOYSA-N
XLogP8.24
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.27
LogP ≤ 58.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(2-chloro-6-fluorophenyl)-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-fluorophenyl)-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The IUPAC name of N-(2-chloro-6-fluorophenyl)-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 121276400) is N-(2-chloro-6-fluorophenyl)-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.
What is the SMILES notation for N-(2-chloro-6-fluorophenyl)-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The canonical SMILES for N-(2-chloro-6-fluorophenyl)-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is Cc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3CCc4cc(C(=O)Nc5c(F)cccc5Cl)sc4-c4ccccc43)cc2)c1.
What is the InChIKey of N-(2-chloro-6-fluorophenyl)-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The InChIKey is BSOMLMJFYLUSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35ClFN5O4S/c1-24-19-29(36(43-21-24)46-22-40(23-46)14-17-51-18-15-40)37(48)44-27-11-9-25(10-12-27)39(50)47-16-13-26-20-33(52-35(26)28-5-2-3-8-32(28)47)38(49)45-34-30(41)6-4-7-31(34)42/h2-12,19-21H,13-18,22-23H2,1H3,(H,44,48)(H,45,49).
What are the key properties of N-(2-chloro-6-fluorophenyl)-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
N-(2-chloro-6-fluorophenyl)-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 736.27 g/mol, XLogP of 8.24, 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-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 121276400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).