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

C29H28FN3O5S — CID 46940616

IUPAC(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[4-[2-(hydroxymethyl)-1H-imidazol-5-yl]phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCCc1c(C(=O)N2CCOc3ccc(-c4ccc(-c5cnc(CO)[nH]5)cc4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIInChI=1S/C29H28FN3O5S/c1-3-22-23(9-11-26(28(22)30)39(2,36)37)29(35)33-12-13-38-25-10-8-20(14-21(25)16-33)18-4-6-19(7-5-18)24-15-31-27(17-34)32-24/h4-11,14-15,34H,3,12-13,16-17H2,1-2H3,(H,31,32)
InChIKeyCCRPFVYEVVFZNQ-UHFFFAOYSA-N
MW549.62 g/mol
LogP4.38
Rot. Bonds6

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

(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[4-[2-(hydroxymethyl)-1H-imidazol-5-yl]phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 46940616) has the molecular formula C29H28FN3O5S and a molecular weight of 549.62 g/mol. Its IUPAC name is (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[4-[2-(hydroxymethyl)-1H-imidazol-5-yl]phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[4-[2-(hydroxymethyl)-1H-imidazol-5-yl]phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID46940616
Molecular FormulaC29H28FN3O5S
Molecular Weight549.62 g/mol
Exact Mass549.17
IUPAC Name(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[4-[2-(hydroxymethyl)-1H-imidazol-5-yl]phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCCc1c(C(=O)N2CCOc3ccc(-c4ccc(-c5cnc(CO)[nH]5)cc4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIInChI=1S/C29H28FN3O5S/c1-3-22-23(9-11-26(28(22)30)39(2,36)37)29(35)33-12-13-38-25-10-8-20(14-21(25)16-33)18-4-6-19(7-5-18)24-15-31-27(17-34)32-24/h4-11,14-15,34H,3,12-13,16-17H2,1-2H3,(H,31,32)
InChIKeyCCRPFVYEVVFZNQ-UHFFFAOYSA-N
XLogP4.38
TPSA112.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.62
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[4-[2-(hydroxymethyl)-1H-imidazol-5-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-[2-(hydroxymethyl)-1H-imidazol-5-yl]phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[4-[2-(hydroxymethyl)-1H-imidazol-5-yl]phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 46940616) is (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[4-[2-(hydroxymethyl)-1H-imidazol-5-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-[2-(hydroxymethyl)-1H-imidazol-5-yl]phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[4-[2-(hydroxymethyl)-1H-imidazol-5-yl]phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is CCc1c(C(=O)N2CCOc3ccc(-c4ccc(-c5cnc(CO)[nH]5)cc4)cc3C2)ccc(S(C)(=O)=O)c1F.
What is the InChIKey of (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[4-[2-(hydroxymethyl)-1H-imidazol-5-yl]phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is CCRPFVYEVVFZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O5S/c1-3-22-23(9-11-26(28(22)30)39(2,36)37)29(35)33-12-13-38-25-10-8-20(14-21(25)16-33)18-4-6-19(7-5-18)24-15-31-27(17-34)32-24/h4-11,14-15,34H,3,12-13,16-17H2,1-2H3,(H,31,32).
What are the key properties of (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[4-[2-(hydroxymethyl)-1H-imidazol-5-yl]phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[4-[2-(hydroxymethyl)-1H-imidazol-5-yl]phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 549.62 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 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-[2-(hydroxymethyl)-1H-imidazol-5-yl]phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 46940616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).