N-(2-fluoro-6-methylphenyl)-6-[6-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

C36H32FN5O4S2 — CID 130248088

IUPACN-(2-fluoro-6-methylphenyl)-6-[6-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
SMILESCc1cccc(F)c1NC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(N3CCCN(S(C)(=O)=O)c4ccccc43)n1)CC2
InChIInChI=1S/C36H32FN5O4S2/c1-23-10-7-12-26(37)33(23)39-35(43)31-22-24-18-21-41(28-14-4-3-11-25(28)34(24)47-31)36(44)27-13-8-17-32(38-27)40-19-9-20-42(48(2,45)46)30-16-6-5-15-29(30)40/h3-8,10-17,22H,9,18-21H2,1-2H3,(H,39,43)
InChIKeyALUNABGBJFGKGN-UHFFFAOYSA-N
MW681.82 g/mol
LogP7.02
Rot. Bonds5

About N-(2-fluoro-6-methylphenyl)-6-[6-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

N-(2-fluoro-6-methylphenyl)-6-[6-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 130248088) has the molecular formula C36H32FN5O4S2 and a molecular weight of 681.82 g/mol. Its IUPAC name is N-(2-fluoro-6-methylphenyl)-6-[6-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

Molecular Properties

Compound NameN-(2-fluoro-6-methylphenyl)-6-[6-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
PubChem CID130248088
Molecular FormulaC36H32FN5O4S2
Molecular Weight681.82 g/mol
Exact Mass681.19
IUPAC NameN-(2-fluoro-6-methylphenyl)-6-[6-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
SMILESCc1cccc(F)c1NC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(N3CCCN(S(C)(=O)=O)c4ccccc43)n1)CC2
InChIInChI=1S/C36H32FN5O4S2/c1-23-10-7-12-26(37)33(23)39-35(43)31-22-24-18-21-41(28-14-4-3-11-25(28)34(24)47-31)36(44)27-13-8-17-32(38-27)40-19-9-20-42(48(2,45)46)30-16-6-5-15-29(30)40/h3-8,10-17,22H,9,18-21H2,1-2H3,(H,39,43)
InChIKeyALUNABGBJFGKGN-UHFFFAOYSA-N
XLogP7.02
TPSA102.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.82
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-6-methylphenyl)-6-[6-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The IUPAC name of N-(2-fluoro-6-methylphenyl)-6-[6-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 130248088) is N-(2-fluoro-6-methylphenyl)-6-[6-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.
What is the SMILES notation for N-(2-fluoro-6-methylphenyl)-6-[6-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The canonical SMILES for N-(2-fluoro-6-methylphenyl)-6-[6-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is Cc1cccc(F)c1NC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(N3CCCN(S(C)(=O)=O)c4ccccc43)n1)CC2.
What is the InChIKey of N-(2-fluoro-6-methylphenyl)-6-[6-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The InChIKey is ALUNABGBJFGKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32FN5O4S2/c1-23-10-7-12-26(37)33(23)39-35(43)31-22-24-18-21-41(28-14-4-3-11-25(28)34(24)47-31)36(44)27-13-8-17-32(38-27)40-19-9-20-42(48(2,45)46)30-16-6-5-15-29(30)40/h3-8,10-17,22H,9,18-21H2,1-2H3,(H,39,43).
What are the key properties of N-(2-fluoro-6-methylphenyl)-6-[6-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
N-(2-fluoro-6-methylphenyl)-6-[6-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 681.82 g/mol, XLogP of 7.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-6-methylphenyl)-6-[6-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 130248088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).