(2-ethyl-3-fluoro-4-methylsulfinylphenyl)-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C26H25FN4O3S — CID 91087105

IUPAC(2-ethyl-3-fluoro-4-methylsulfinylphenyl)-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCCc1c(C(=O)N2CCOc3ccc(-c4cnc5nc(C)[nH]c5c4)cc3C2)ccc(S(C)=O)c1F
InChIInChI=1S/C26H25FN4O3S/c1-4-19-20(6-8-23(24(19)27)35(3)33)26(32)31-9-10-34-22-7-5-16(11-18(22)14-31)17-12-21-25(28-13-17)30-15(2)29-21/h5-8,11-13H,4,9-10,14H2,1-3H3,(H,28,29,30)
InChIKeyWXPXFZRINVLJPP-UHFFFAOYSA-N
MW492.58 g/mol
LogP4.41
Rot. Bonds4

About (2-ethyl-3-fluoro-4-methylsulfinylphenyl)-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

(2-ethyl-3-fluoro-4-methylsulfinylphenyl)-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 91087105) has the molecular formula C26H25FN4O3S and a molecular weight of 492.58 g/mol. Its IUPAC name is (2-ethyl-3-fluoro-4-methylsulfinylphenyl)-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name(2-ethyl-3-fluoro-4-methylsulfinylphenyl)-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID91087105
Molecular FormulaC26H25FN4O3S
Molecular Weight492.58 g/mol
Exact Mass492.16
IUPAC Name(2-ethyl-3-fluoro-4-methylsulfinylphenyl)-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCCc1c(C(=O)N2CCOc3ccc(-c4cnc5nc(C)[nH]c5c4)cc3C2)ccc(S(C)=O)c1F
InChIInChI=1S/C26H25FN4O3S/c1-4-19-20(6-8-23(24(19)27)35(3)33)26(32)31-9-10-34-22-7-5-16(11-18(22)14-31)17-12-21-25(28-13-17)30-15(2)29-21/h5-8,11-13H,4,9-10,14H2,1-3H3,(H,28,29,30)
InChIKeyWXPXFZRINVLJPP-UHFFFAOYSA-N
XLogP4.41
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2-ethyl-3-fluoro-4-methylsulfinylphenyl)-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone with MolForge

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

Launch Full Analysis

Related Compounds

[7-(2-ethyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-4-ethylsulfonyl-3-fluorophenyl)methanone
CID 59604736
[7-(2-ethoxy-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone
CID 59604501
(2,4-dichloro-5-fluorophenyl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 68775046
1-[6-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-yl]ethanone
CID 59604800
(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[9-fluoro-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 46940349
(2-bromo-3-fluoro-4-methylsulfonylphenyl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 46940795
1-[5-ethyl-6-methyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4H-pyrimidin-3-yl]-N,N-dimethylmethanamine
CID 68775478
(5-bromo-2-ethyl-4-methyl-2,3-dihydropyridin-6-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 91512143
[6-[4-[4-(fluoromethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamic acid
CID 67513950
[6-[4-[4-(difluoromethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamic acid
CID 70815137
[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-ethyl-3-fluoro-4-(2-hydroxyethylsulfonyl)phenyl]methanone
CID 46941160
[7-[2-[(cyclopropylamino)methyl]-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone
CID 59604990

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-3-fluoro-4-methylsulfinylphenyl)-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of (2-ethyl-3-fluoro-4-methylsulfinylphenyl)-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 91087105) is (2-ethyl-3-fluoro-4-methylsulfinylphenyl)-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for (2-ethyl-3-fluoro-4-methylsulfinylphenyl)-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for (2-ethyl-3-fluoro-4-methylsulfinylphenyl)-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is CCc1c(C(=O)N2CCOc3ccc(-c4cnc5nc(C)[nH]c5c4)cc3C2)ccc(S(C)=O)c1F.
What is the InChIKey of (2-ethyl-3-fluoro-4-methylsulfinylphenyl)-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is WXPXFZRINVLJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O3S/c1-4-19-20(6-8-23(24(19)27)35(3)33)26(32)31-9-10-34-22-7-5-16(11-18(22)14-31)17-12-21-25(28-13-17)30-15(2)29-21/h5-8,11-13H,4,9-10,14H2,1-3H3,(H,28,29,30).
What are the key properties of (2-ethyl-3-fluoro-4-methylsulfinylphenyl)-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
(2-ethyl-3-fluoro-4-methylsulfinylphenyl)-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 492.58 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-3-fluoro-4-methylsulfinylphenyl)-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 91087105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).