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

C41H37ClFN5O4S — CID 121276443

IUPACN-(2-chloro-6-fluorophenyl)-6-[4-[[5-ethyl-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
SMILESCCc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3CCc4cc(C(=O)Nc5c(F)cccc5Cl)sc4-c4ccccc43)cc2)c1
InChIInChI=1S/C41H37ClFN5O4S/c1-2-25-20-30(37(44-22-25)47-23-41(24-47)15-18-52-19-16-41)38(49)45-28-12-10-26(11-13-28)40(51)48-17-14-27-21-34(53-36(27)29-6-3-4-9-33(29)48)39(50)46-35-31(42)7-5-8-32(35)43/h3-13,20-22H,2,14-19,23-24H2,1H3,(H,45,49)(H,46,50)
InChIKeyZAJGTCXYMGWMDR-UHFFFAOYSA-N
MW750.30 g/mol
LogP8.49
Rot. Bonds7

About N-(2-chloro-6-fluorophenyl)-6-[4-[[5-ethyl-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-ethyl-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 121276443) has the molecular formula C41H37ClFN5O4S and a molecular weight of 750.30 g/mol. Its IUPAC name is N-(2-chloro-6-fluorophenyl)-6-[4-[[5-ethyl-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-ethyl-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 CID121276443
Molecular FormulaC41H37ClFN5O4S
Molecular Weight750.30 g/mol
Exact Mass749.22
IUPAC NameN-(2-chloro-6-fluorophenyl)-6-[4-[[5-ethyl-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
SMILESCCc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3CCc4cc(C(=O)Nc5c(F)cccc5Cl)sc4-c4ccccc43)cc2)c1
InChIInChI=1S/C41H37ClFN5O4S/c1-2-25-20-30(37(44-22-25)47-23-41(24-47)15-18-52-19-16-41)38(49)45-28-12-10-26(11-13-28)40(51)48-17-14-27-21-34(53-36(27)29-6-3-4-9-33(29)48)39(50)46-35-31(42)7-5-8-32(35)43/h3-13,20-22H,2,14-19,23-24H2,1H3,(H,45,49)(H,46,50)
InChIKeyZAJGTCXYMGWMDR-UHFFFAOYSA-N
XLogP8.49
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.30
LogP ≤ 58.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(2-chloro-6-fluorophenyl)-6-[4-[[5-ethyl-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-fluorophenyl)-6-[4-[[5-ethyl-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-ethyl-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 121276443) is N-(2-chloro-6-fluorophenyl)-6-[4-[[5-ethyl-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-ethyl-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-ethyl-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 CCc1cnc(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-ethyl-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 ZAJGTCXYMGWMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37ClFN5O4S/c1-2-25-20-30(37(44-22-25)47-23-41(24-47)15-18-52-19-16-41)38(49)45-28-12-10-26(11-13-28)40(51)48-17-14-27-21-34(53-36(27)29-6-3-4-9-33(29)48)39(50)46-35-31(42)7-5-8-32(35)43/h3-13,20-22H,2,14-19,23-24H2,1H3,(H,45,49)(H,46,50).
What are the key properties of N-(2-chloro-6-fluorophenyl)-6-[4-[[5-ethyl-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-ethyl-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 750.30 g/mol, XLogP of 8.49, 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-ethyl-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 121276443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).