[7-[2-(methylamino)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonylphenyl)methanone

C25H24N4O4S — CID 59604920

IUPAC[7-[2-(methylamino)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonylphenyl)methanone
SMILESCNc1nc2ccc(-c3ccc4c(c3)CN(C(=O)c3ccc(S(C)(=O)=O)cc3)CCO4)cc2[nH]1
InChIInChI=1S/C25H24N4O4S/c1-26-25-27-21-9-5-18(14-22(21)28-25)17-6-10-23-19(13-17)15-29(11-12-33-23)24(30)16-3-7-20(8-4-16)34(2,31)32/h3-10,13-14H,11-12,15H2,1-2H3,(H2,26,27,28)
InChIKeyYKLUVXBIXITBFF-UHFFFAOYSA-N
MW476.56 g/mol
LogP3.71
Rot. Bonds4

About [7-[2-(methylamino)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonylphenyl)methanone

[7-[2-(methylamino)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonylphenyl)methanone (PubChem CID 59604920) has the molecular formula C25H24N4O4S and a molecular weight of 476.56 g/mol. Its IUPAC name is [7-[2-(methylamino)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[7-[2-(methylamino)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonylphenyl)methanone
PubChem CID59604920
Molecular FormulaC25H24N4O4S
Molecular Weight476.56 g/mol
Exact Mass476.15
IUPAC Name[7-[2-(methylamino)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonylphenyl)methanone
SMILESCNc1nc2ccc(-c3ccc4c(c3)CN(C(=O)c3ccc(S(C)(=O)=O)cc3)CCO4)cc2[nH]1
InChIInChI=1S/C25H24N4O4S/c1-26-25-27-21-9-5-18(14-22(21)28-25)17-6-10-23-19(13-17)15-29(11-12-33-23)24(30)16-3-7-20(8-4-16)34(2,31)32/h3-10,13-14H,11-12,15H2,1-2H3,(H2,26,27,28)
InChIKeyYKLUVXBIXITBFF-UHFFFAOYSA-N
XLogP3.71
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[7-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonylphenyl)methanone
CID 59604483
(4-methylsulfonylphenyl)-[7-(1H-pyrazol-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 59604582
(4-bromophenyl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 59605152
4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-propylbenzamide
CID 59604312
(3,4-dichlorophenyl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 68772494
[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-naphthalen-2-ylmethanone
CID 68776184
[7-[2-[2-(dimethylamino)ethylamino]-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluoro-2-methyl-4-methylsulfonylphenyl)methanone
CID 59604767
(4-methylsulfonylphenyl)-[7-(1,8-naphthyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 59604537
4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-pentan-3-ylbenzamide
CID 59604461
(3-fluoro-2-methyl-4-methylsulfonylphenyl)-[7-[2-(methylaminomethyl)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 59604916
3-methyl-4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-prop-1-en-2-ylbenzenesulfonamide
CID 89005073
[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-iodophenyl)methanone
CID 46941240

Frequently Asked Questions

What is the IUPAC name of [7-[2-(methylamino)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonylphenyl)methanone?
The IUPAC name of [7-[2-(methylamino)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonylphenyl)methanone (CID 59604920) is [7-[2-(methylamino)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonylphenyl)methanone.
What is the SMILES notation for [7-[2-(methylamino)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonylphenyl)methanone?
The canonical SMILES for [7-[2-(methylamino)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonylphenyl)methanone is CNc1nc2ccc(-c3ccc4c(c3)CN(C(=O)c3ccc(S(C)(=O)=O)cc3)CCO4)cc2[nH]1.
What is the InChIKey of [7-[2-(methylamino)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonylphenyl)methanone?
The InChIKey is YKLUVXBIXITBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4S/c1-26-25-27-21-9-5-18(14-22(21)28-25)17-6-10-23-19(13-17)15-29(11-12-33-23)24(30)16-3-7-20(8-4-16)34(2,31)32/h3-10,13-14H,11-12,15H2,1-2H3,(H2,26,27,28).
What are the key properties of [7-[2-(methylamino)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonylphenyl)methanone?
[7-[2-(methylamino)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonylphenyl)methanone has a molecular weight of 476.56 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[2-(methylamino)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonylphenyl)methanone is sourced from PubChem (CID 59604920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).