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

C19H19ClFN3O4 — CID 133360121

IUPAC(3-chlorophenyl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)-1,4-diazepan-1-yl]methanone
SMILESCOc1cc(N2CCCN(C(=O)c3cccc(Cl)c3)CC2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C19H19ClFN3O4/c1-28-18-12-16(17(24(26)27)11-15(18)21)22-6-3-7-23(9-8-22)19(25)13-4-2-5-14(20)10-13/h2,4-5,10-12H,3,6-9H2,1H3
InChIKeyZGTJKGIBYHIVMW-UHFFFAOYSA-N
MW407.83 g/mol
LogP3.75
Rot. Bonds4

About (3-chlorophenyl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)-1,4-diazepan-1-yl]methanone

(3-chlorophenyl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)-1,4-diazepan-1-yl]methanone (PubChem CID 133360121) has the molecular formula C19H19ClFN3O4 and a molecular weight of 407.83 g/mol. Its IUPAC name is (3-chlorophenyl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)-1,4-diazepan-1-yl]methanone
PubChem CID133360121
Molecular FormulaC19H19ClFN3O4
Molecular Weight407.83 g/mol
Exact Mass407.10
IUPAC Name(3-chlorophenyl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)-1,4-diazepan-1-yl]methanone
SMILESCOc1cc(N2CCCN(C(=O)c3cccc(Cl)c3)CC2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C19H19ClFN3O4/c1-28-18-12-16(17(24(26)27)11-15(18)21)22-6-3-7-23(9-8-22)19(25)13-4-2-5-14(20)10-13/h2,4-5,10-12H,3,6-9H2,1H3
InChIKeyZGTJKGIBYHIVMW-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-chlorophenyl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)-1,4-diazepan-1-yl]methanone
CID 133360093
(2-chloro-4-fluorophenyl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 133360595
1-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 133373587
[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone
CID 108545174
(4-chlorophenyl)-[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-yl]methanone
CID 133360025
[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(3-ethoxy-4-methoxyphenyl)methanone
CID 27808445
(2,5-dimethylfuran-3-yl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 133360170
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
(3-chlorophenyl)-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone
CID 133436520
[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(2,3,5,6-tetrafluoro-4-methoxyphenyl)methanone
CID 17110314
[4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 545025

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)-1,4-diazepan-1-yl]methanone (CID 133360121) is (3-chlorophenyl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)-1,4-diazepan-1-yl]methanone is COc1cc(N2CCCN(C(=O)c3cccc(Cl)c3)CC2)c([N+](=O)[O-])cc1F.
What is the InChIKey of (3-chlorophenyl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is ZGTJKGIBYHIVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN3O4/c1-28-18-12-16(17(24(26)27)11-15(18)21)22-6-3-7-23(9-8-22)19(25)13-4-2-5-14(20)10-13/h2,4-5,10-12H,3,6-9H2,1H3.
What are the key properties of (3-chlorophenyl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)-1,4-diazepan-1-yl]methanone?
(3-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 (3-chlorophenyl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 133360121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).