N-(2-chloro-6-fluorophenyl)-6-[4-[[5-cyclopropyl-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

C42H37ClFN5O4S — CID 121276458

IUPACN-(2-chloro-6-fluorophenyl)-6-[4-[[5-cyclopropyl-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
SMILESO=C(Nc1c(F)cccc1Cl)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3cc(C4CC4)cnc3N3CC4(CCOCC4)C3)cc1)CC2
InChIInChI=1S/C42H37ClFN5O4S/c43-32-5-3-6-33(44)36(32)47-40(51)35-21-27-14-17-49(34-7-2-1-4-30(34)37(27)54-35)41(52)26-10-12-29(13-11-26)46-39(50)31-20-28(25-8-9-25)22-45-38(31)48-23-42(24-48)15-18-53-19-16-42/h1-7,10-13,20-22,25H,8-9,14-19,23-24H2,(H,46,50)(H,47,51)
InChIKeyLCKOEJLRRHVCDS-UHFFFAOYSA-N
MW762.31 g/mol
LogP8.80
Rot. Bonds7

About N-(2-chloro-6-fluorophenyl)-6-[4-[[5-cyclopropyl-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-cyclopropyl-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 121276458) has the molecular formula C42H37ClFN5O4S and a molecular weight of 762.31 g/mol. Its IUPAC name is N-(2-chloro-6-fluorophenyl)-6-[4-[[5-cyclopropyl-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-cyclopropyl-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 CID121276458
Molecular FormulaC42H37ClFN5O4S
Molecular Weight762.31 g/mol
Exact Mass761.22
IUPAC NameN-(2-chloro-6-fluorophenyl)-6-[4-[[5-cyclopropyl-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
SMILESO=C(Nc1c(F)cccc1Cl)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3cc(C4CC4)cnc3N3CC4(CCOCC4)C3)cc1)CC2
InChIInChI=1S/C42H37ClFN5O4S/c43-32-5-3-6-33(44)36(32)47-40(51)35-21-27-14-17-49(34-7-2-1-4-30(34)37(27)54-35)41(52)26-10-12-29(13-11-26)46-39(50)31-20-28(25-8-9-25)22-45-38(31)48-23-42(24-48)15-18-53-19-16-42/h1-7,10-13,20-22,25H,8-9,14-19,23-24H2,(H,46,50)(H,47,51)
InChIKeyLCKOEJLRRHVCDS-UHFFFAOYSA-N
XLogP8.80
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.31
LogP ≤ 58.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(2-chloro-6-fluorophenyl)-6-[4-[[5-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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 121276458) is N-(2-chloro-6-fluorophenyl)-6-[4-[[5-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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 O=C(Nc1c(F)cccc1Cl)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3cc(C4CC4)cnc3N3CC4(CCOCC4)C3)cc1)CC2.
What is the InChIKey of N-(2-chloro-6-fluorophenyl)-6-[4-[[5-cyclopropyl-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 LCKOEJLRRHVCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37ClFN5O4S/c43-32-5-3-6-33(44)36(32)47-40(51)35-21-27-14-17-49(34-7-2-1-4-30(34)37(27)54-35)41(52)26-10-12-29(13-11-26)46-39(50)31-20-28(25-8-9-25)22-45-38(31)48-23-42(24-48)15-18-53-19-16-42/h1-7,10-13,20-22,25H,8-9,14-19,23-24H2,(H,46,50)(H,47,51).
What are the key properties of N-(2-chloro-6-fluorophenyl)-6-[4-[[5-cyclopropyl-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-cyclopropyl-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 762.31 g/mol, XLogP of 8.80, 7 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-cyclopropyl-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 121276458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).