[7-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-ethyl-3-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methanone

C29H30FN3O3S — CID 90795053

IUPAC[7-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-ethyl-3-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methanone
SMILESC=S(C)(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc(C5=NCCN5)cc4)cc3C2)c(CC)c1F
InChIInChI=1S/C29H30FN3O3S/c1-4-23-24(10-12-26(27(23)30)37(2,3)35)29(34)33-15-16-36-25-11-9-21(17-22(25)18-33)19-5-7-20(8-6-19)28-31-13-14-32-28/h5-12,17H,2,4,13-16,18H2,1,3H3,(H,31,32)
InChIKeyFQKUDKNYKZRHTO-UHFFFAOYSA-N
MW519.64 g/mol
LogP4.14
Rot. Bonds5

About [7-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-ethyl-3-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methanone

[7-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-ethyl-3-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methanone (PubChem CID 90795053) has the molecular formula C29H30FN3O3S and a molecular weight of 519.64 g/mol. Its IUPAC name is [7-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-ethyl-3-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methanone.

Molecular Properties

Compound Name[7-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-ethyl-3-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methanone
PubChem CID90795053
Molecular FormulaC29H30FN3O3S
Molecular Weight519.64 g/mol
Exact Mass519.20
IUPAC Name[7-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-ethyl-3-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methanone
SMILESC=S(C)(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc(C5=NCCN5)cc4)cc3C2)c(CC)c1F
InChIInChI=1S/C29H30FN3O3S/c1-4-23-24(10-12-26(27(23)30)37(2,3)35)29(34)33-15-16-36-25-11-9-21(17-22(25)18-33)19-5-7-20(8-6-19)28-31-13-14-32-28/h5-12,17H,2,4,13-16,18H2,1,3H3,(H,31,32)
InChIKeyFQKUDKNYKZRHTO-UHFFFAOYSA-N
XLogP4.14
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.64
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-ethyl-3-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methanone?
The IUPAC name of [7-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-ethyl-3-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methanone (CID 90795053) is [7-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-ethyl-3-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methanone.
What is the SMILES notation for [7-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-ethyl-3-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methanone?
The canonical SMILES for [7-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-ethyl-3-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methanone is C=S(C)(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc(C5=NCCN5)cc4)cc3C2)c(CC)c1F.
What is the InChIKey of [7-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-ethyl-3-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methanone?
The InChIKey is FQKUDKNYKZRHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O3S/c1-4-23-24(10-12-26(27(23)30)37(2,3)35)29(34)33-15-16-36-25-11-9-21(17-22(25)18-33)19-5-7-20(8-6-19)28-31-13-14-32-28/h5-12,17H,2,4,13-16,18H2,1,3H3,(H,31,32).
What are the key properties of [7-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-ethyl-3-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methanone?
[7-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-ethyl-3-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methanone has a molecular weight of 519.64 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-ethyl-3-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methanone is sourced from PubChem (CID 90795053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).