4-(2-fluoro-5-nitrobenzoyl)-1-methyl-1,4-diazepan-2-one

C13H14FN3O4 — CID 102888779

IUPAC4-(2-fluoro-5-nitrobenzoyl)-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(C(=O)c2cc([N+](=O)[O-])ccc2F)CC1=O
InChIInChI=1S/C13H14FN3O4/c1-15-5-2-6-16(8-12(15)18)13(19)10-7-9(17(20)21)3-4-11(10)14/h3-4,7H,2,5-6,8H2,1H3
InChIKeyNGVOPHSYQZYYRH-UHFFFAOYSA-N
MW295.27 g/mol
LogP1.04
Rot. Bonds2

About 4-(2-fluoro-5-nitrobenzoyl)-1-methyl-1,4-diazepan-2-one

4-(2-fluoro-5-nitrobenzoyl)-1-methyl-1,4-diazepan-2-one (PubChem CID 102888779) has the molecular formula C13H14FN3O4 and a molecular weight of 295.27 g/mol. Its IUPAC name is 4-(2-fluoro-5-nitrobenzoyl)-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(2-fluoro-5-nitrobenzoyl)-1-methyl-1,4-diazepan-2-one
PubChem CID102888779
Molecular FormulaC13H14FN3O4
Molecular Weight295.27 g/mol
Exact Mass295.10
IUPAC Name4-(2-fluoro-5-nitrobenzoyl)-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(C(=O)c2cc([N+](=O)[O-])ccc2F)CC1=O
InChIInChI=1S/C13H14FN3O4/c1-15-5-2-6-16(8-12(15)18)13(19)10-7-9(17(20)21)3-4-11(10)14/h3-4,7H,2,5-6,8H2,1H3
InChIKeyNGVOPHSYQZYYRH-UHFFFAOYSA-N
XLogP1.04
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.27
LogP ≤ 51.04
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

4-(2-hydrazinyl-5-nitrobenzoyl)-1-methylpiperazin-2-one
CID 64694171
(2-fluoro-5-nitrophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107404180
4-(2-fluoro-5-methylbenzoyl)-1-methylpiperazin-2-one
CID 64680512
4-(5-fluoro-2-hydroxybenzoyl)-1-methyl-1,4-diazepan-2-one
CID 102889204
4-(3-fluoro-4-nitrobenzoyl)-1-methylpiperazin-2-one
CID 64680099
4-(3-amino-4-fluorobenzoyl)-1-methyl-1,4-diazepan-2-one
CID 102888114
(2-fluoro-5-nitrophenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 106835769
6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-(2-fluoro-5-nitrophenyl)methanone
CID 63938093
(2-fluoro-5-nitrophenyl)-(3-methoxypyrrolidin-1-yl)methanone
CID 103532712
4-(2-amino-5-methylbenzoyl)-1-methyl-1,4-diazepan-2-one
CID 102888140
4-(2-amino-5-methoxybenzoyl)-1-methyl-1,4-diazepan-2-one
CID 102888081
(5-bromo-2-fluorophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26868360

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-5-nitrobenzoyl)-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-(2-fluoro-5-nitrobenzoyl)-1-methyl-1,4-diazepan-2-one (CID 102888779) is 4-(2-fluoro-5-nitrobenzoyl)-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-(2-fluoro-5-nitrobenzoyl)-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-(2-fluoro-5-nitrobenzoyl)-1-methyl-1,4-diazepan-2-one is CN1CCCN(C(=O)c2cc([N+](=O)[O-])ccc2F)CC1=O.
What is the InChIKey of 4-(2-fluoro-5-nitrobenzoyl)-1-methyl-1,4-diazepan-2-one?
The InChIKey is NGVOPHSYQZYYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O4/c1-15-5-2-6-16(8-12(15)18)13(19)10-7-9(17(20)21)3-4-11(10)14/h3-4,7H,2,5-6,8H2,1H3.
What are the key properties of 4-(2-fluoro-5-nitrobenzoyl)-1-methyl-1,4-diazepan-2-one?
4-(2-fluoro-5-nitrobenzoyl)-1-methyl-1,4-diazepan-2-one has a molecular weight of 295.27 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-5-nitrobenzoyl)-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 102888779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).