7-chloro-1-(2-fluoro-4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one

C17H12ClFN2O4 — CID 139795640

IUPAC7-chloro-1-(2-fluoro-4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one
SMILESO=C1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2F)c2ccc(Cl)cc21
InChIInChI=1S/C17H12ClFN2O4/c18-10-3-6-15-13(8-10)16(22)2-1-7-20(15)17(23)12-5-4-11(21(24)25)9-14(12)19/h3-6,8-9H,1-2,7H2
InChIKeyBOMHGODGKFXZMR-UHFFFAOYSA-N
MW362.74 g/mol
LogP4.01
Rot. Bonds2

About 7-chloro-1-(2-fluoro-4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one

7-chloro-1-(2-fluoro-4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one (PubChem CID 139795640) has the molecular formula C17H12ClFN2O4 and a molecular weight of 362.74 g/mol. Its IUPAC name is 7-chloro-1-(2-fluoro-4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one.

Molecular Properties

Compound Name7-chloro-1-(2-fluoro-4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one
PubChem CID139795640
Molecular FormulaC17H12ClFN2O4
Molecular Weight362.74 g/mol
Exact Mass362.05
IUPAC Name7-chloro-1-(2-fluoro-4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one
SMILESO=C1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2F)c2ccc(Cl)cc21
InChIInChI=1S/C17H12ClFN2O4/c18-10-3-6-15-13(8-10)16(22)2-1-7-20(15)17(23)12-5-4-11(21(24)25)9-14(12)19/h3-6,8-9H,1-2,7H2
InChIKeyBOMHGODGKFXZMR-UHFFFAOYSA-N
XLogP4.01
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.74
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(7-chloro-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl)-5-nitrobenzoate
CID 142567396
7-chloro-1-(4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one
CID 19607774
1-(2-chloro-4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one
CID 19608075
1-(2-chloro-4-nitrobenzoyl)-7-(dimethylamino)-3,4-dihydro-2H-1-benzazepin-5-one
CID 19607822
6-chloro-1-(2,3,4-trifluorobenzoyl)-2,3-dihydroquinolin-4-one
CID 110406498
(2-fluorophenyl)-(5-nitro-2,3-dihydroindol-1-yl)methanone
CID 17421569
1-(2-bromobenzoyl)-6-chloro-2,3-dihydroquinolin-4-one
CID 110634957
(5-amino-3,4-dihydro-2H-quinolin-1-yl)-(4-chloro-2-fluorophenyl)methanone
CID 82711974
(2-chloro-5-nitrophenyl)-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 55671446
(2-fluoro-4-nitrophenyl)-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 71929654
(2-fluoro-4-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 54980290
2-fluoro-4-nitrobenzoyl chloride
CID 10420435

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-(2-fluoro-4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one?
The IUPAC name of 7-chloro-1-(2-fluoro-4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one (CID 139795640) is 7-chloro-1-(2-fluoro-4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one.
What is the SMILES notation for 7-chloro-1-(2-fluoro-4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one?
The canonical SMILES for 7-chloro-1-(2-fluoro-4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one is O=C1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2F)c2ccc(Cl)cc21.
What is the InChIKey of 7-chloro-1-(2-fluoro-4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one?
The InChIKey is BOMHGODGKFXZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN2O4/c18-10-3-6-15-13(8-10)16(22)2-1-7-20(15)17(23)12-5-4-11(21(24)25)9-14(12)19/h3-6,8-9H,1-2,7H2.
What are the key properties of 7-chloro-1-(2-fluoro-4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one?
7-chloro-1-(2-fluoro-4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one has a molecular weight of 362.74 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-(2-fluoro-4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one is sourced from PubChem (CID 139795640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).