5-(3-fluorophenyl)-1-methyl-7-nitro-3,4-dihydro-1,5-benzodiazepin-2-one

C16H14FN3O3 — CID 110172622

IUPAC5-(3-fluorophenyl)-1-methyl-7-nitro-3,4-dihydro-1,5-benzodiazepin-2-one
SMILESCN1C(=O)CCN(c2cccc(F)c2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H14FN3O3/c1-18-14-6-5-13(20(22)23)10-15(14)19(8-7-16(18)21)12-4-2-3-11(17)9-12/h2-6,9-10H,7-8H2,1H3
InChIKeyAFQMFQRCBLZATJ-UHFFFAOYSA-N
MW315.30 g/mol
LogP3.24
Rot. Bonds2

About 5-(3-fluorophenyl)-1-methyl-7-nitro-3,4-dihydro-1,5-benzodiazepin-2-one

5-(3-fluorophenyl)-1-methyl-7-nitro-3,4-dihydro-1,5-benzodiazepin-2-one (PubChem CID 110172622) has the molecular formula C16H14FN3O3 and a molecular weight of 315.30 g/mol. Its IUPAC name is 5-(3-fluorophenyl)-1-methyl-7-nitro-3,4-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name5-(3-fluorophenyl)-1-methyl-7-nitro-3,4-dihydro-1,5-benzodiazepin-2-one
PubChem CID110172622
Molecular FormulaC16H14FN3O3
Molecular Weight315.30 g/mol
Exact Mass315.10
IUPAC Name5-(3-fluorophenyl)-1-methyl-7-nitro-3,4-dihydro-1,5-benzodiazepin-2-one
SMILESCN1C(=O)CCN(c2cccc(F)c2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H14FN3O3/c1-18-14-6-5-13(20(22)23)10-15(14)19(8-7-16(18)21)12-4-2-3-11(17)9-12/h2-6,9-10H,7-8H2,1H3
InChIKeyAFQMFQRCBLZATJ-UHFFFAOYSA-N
XLogP3.24
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 53.24
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

1-(3-fluorophenyl)piperidine-2,4-dione
CID 79515239
1-(3-nitrophenyl)piperidin-2-one
CID 46786184
1-methyl-6-[(6-nitro-2,3-dihydroindol-1-yl)sulfonyl]-3,4-dihydroquinolin-2-one
CID 110427320
1-(3-fluorophenyl)-4-methylpiperazine-2,3-dione
CID 117026431
3-(3-fluorophenyl)-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
CID 5011010
N-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-nitrobenzamide
CID 7255372
ethane;1-(2-fluoro-4-nitrophenyl)piperidin-4-one
CID 170749636
(4S)-1,4-dimethyl-7-nitro-4,5-dihydro-3H-1,5-benzodiazepin-2-one
CID 7070787
4-(3-nitrophenyl)-2,3-dihydro-1,4-benzoxazine
CID 59199731
N-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 41106608
5-(2-fluoro-3-hydroxyphenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one
CID 10471752
6-fluoro-2-(2-methyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 133422358

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluorophenyl)-1-methyl-7-nitro-3,4-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 5-(3-fluorophenyl)-1-methyl-7-nitro-3,4-dihydro-1,5-benzodiazepin-2-one (CID 110172622) is 5-(3-fluorophenyl)-1-methyl-7-nitro-3,4-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 5-(3-fluorophenyl)-1-methyl-7-nitro-3,4-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 5-(3-fluorophenyl)-1-methyl-7-nitro-3,4-dihydro-1,5-benzodiazepin-2-one is CN1C(=O)CCN(c2cccc(F)c2)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 5-(3-fluorophenyl)-1-methyl-7-nitro-3,4-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is AFQMFQRCBLZATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O3/c1-18-14-6-5-13(20(22)23)10-15(14)19(8-7-16(18)21)12-4-2-3-11(17)9-12/h2-6,9-10H,7-8H2,1H3.
What are the key properties of 5-(3-fluorophenyl)-1-methyl-7-nitro-3,4-dihydro-1,5-benzodiazepin-2-one?
5-(3-fluorophenyl)-1-methyl-7-nitro-3,4-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 315.30 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)-1-methyl-7-nitro-3,4-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 110172622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).