(2-chlorophenyl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)-1,4-diazepan-1-yl]methanone

C19H19ClFN3O4 — CID 133360093

IUPAC(2-chlorophenyl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)-1,4-diazepan-1-yl]methanone
SMILESCOc1cc(N2CCCN(C(=O)c3ccccc3Cl)CC2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C19H19ClFN3O4/c1-28-18-12-16(17(24(26)27)11-15(18)21)22-7-4-8-23(10-9-22)19(25)13-5-2-3-6-14(13)20/h2-3,5-6,11-12H,4,7-10H2,1H3
InChIKeyPXEBXQDBPIANMA-UHFFFAOYSA-N
MW407.83 g/mol
LogP3.75
Rot. Bonds4

About (2-chlorophenyl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)-1,4-diazepan-1-yl]methanone

(2-chlorophenyl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)-1,4-diazepan-1-yl]methanone (PubChem CID 133360093) has the molecular formula C19H19ClFN3O4 and a molecular weight of 407.83 g/mol. Its IUPAC name is (2-chlorophenyl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)-1,4-diazepan-1-yl]methanone
PubChem CID133360093
Molecular FormulaC19H19ClFN3O4
Molecular Weight407.83 g/mol
Exact Mass407.10
IUPAC Name(2-chlorophenyl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)-1,4-diazepan-1-yl]methanone
SMILESCOc1cc(N2CCCN(C(=O)c3ccccc3Cl)CC2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C19H19ClFN3O4/c1-28-18-12-16(17(24(26)27)11-15(18)21)22-7-4-8-23(10-9-22)19(25)13-5-2-3-6-14(13)20/h2-3,5-6,11-12H,4,7-10H2,1H3
InChIKeyPXEBXQDBPIANMA-UHFFFAOYSA-N
XLogP3.75
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.83
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(2-chloro-4-fluorophenyl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 133360595
(3-chlorophenyl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)-1,4-diazepan-1-yl]methanone
CID 133360121
(2,5-dimethylfuran-3-yl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 133360170
1-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 133373587
(4,5-dimethoxy-2-nitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 1312765
2-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]benzonitrile
CID 133360839
[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]-(2-methylcyclopropyl)methanone
CID 71970970
(4-chlorophenyl)-[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-yl]methanone
CID 133360025
N-(2-chloro-4-nitro-5-pyrrolidin-1-ylphenyl)-2-methoxybenzamide
CID 50881821
1-(4-fluoro-5-methoxy-2-nitrophenyl)-N-phenylpiperidine-4-carboxamide
CID 133373091
(2-chlorophenyl)-[4-(2-methoxy-5-methylphenyl)piperazin-1-yl]methanone
CID 113077542
[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone
CID 3943930

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2-chlorophenyl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)-1,4-diazepan-1-yl]methanone (CID 133360093) is (2-chlorophenyl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2-chlorophenyl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)-1,4-diazepan-1-yl]methanone is COc1cc(N2CCCN(C(=O)c3ccccc3Cl)CC2)c([N+](=O)[O-])cc1F.
What is the InChIKey of (2-chlorophenyl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is PXEBXQDBPIANMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN3O4/c1-28-18-12-16(17(24(26)27)11-15(18)21)22-7-4-8-23(10-9-22)19(25)13-5-2-3-6-14(13)20/h2-3,5-6,11-12H,4,7-10H2,1H3.
What are the key properties of (2-chlorophenyl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)-1,4-diazepan-1-yl]methanone?
(2-chlorophenyl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 407.83 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 133360093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).