(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[4-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C31H27FN4O4S — CID 46940003

IUPAC(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[4-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCCc1c(C(=O)N2CCOc3ccc(-c4ccc(-c5nc6ccncc6[nH]5)cc4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIInChI=1S/C31H27FN4O4S/c1-3-23-24(9-11-28(29(23)32)41(2,38)39)31(37)36-14-15-40-27-10-8-21(16-22(27)18-36)19-4-6-20(7-5-19)30-34-25-12-13-33-17-26(25)35-30/h4-13,16-17H,3,14-15,18H2,1-2H3,(H,34,35)
InChIKeyONQXMQGNHPJFTF-UHFFFAOYSA-N
MW570.65 g/mol
LogP5.43
Rot. Bonds5

About (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[4-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[4-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 46940003) has the molecular formula C31H27FN4O4S and a molecular weight of 570.65 g/mol. Its IUPAC name is (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[4-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[4-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID46940003
Molecular FormulaC31H27FN4O4S
Molecular Weight570.65 g/mol
Exact Mass570.17
IUPAC Name(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[4-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCCc1c(C(=O)N2CCOc3ccc(-c4ccc(-c5nc6ccncc6[nH]5)cc4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIInChI=1S/C31H27FN4O4S/c1-3-23-24(9-11-28(29(23)32)41(2,38)39)31(37)36-14-15-40-27-10-8-21(16-22(27)18-36)19-4-6-20(7-5-19)30-34-25-12-13-33-17-26(25)35-30/h4-13,16-17H,3,14-15,18H2,1-2H3,(H,34,35)
InChIKeyONQXMQGNHPJFTF-UHFFFAOYSA-N
XLogP5.43
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.65
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[4-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[4-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[4-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 46940003) is (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[4-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[4-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[4-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is CCc1c(C(=O)N2CCOc3ccc(-c4ccc(-c5nc6ccncc6[nH]5)cc4)cc3C2)ccc(S(C)(=O)=O)c1F.
What is the InChIKey of (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[4-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is ONQXMQGNHPJFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN4O4S/c1-3-23-24(9-11-28(29(23)32)41(2,38)39)31(37)36-14-15-40-27-10-8-21(16-22(27)18-36)19-4-6-20(7-5-19)30-34-25-12-13-33-17-26(25)35-30/h4-13,16-17H,3,14-15,18H2,1-2H3,(H,34,35).
What are the key properties of (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[4-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[4-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 570.65 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[4-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 46940003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).