(2-fluoro-4-nitrophenyl)-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone

C17H16FN3O3 — CID 71929654

IUPAC(2-fluoro-4-nitrophenyl)-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
SMILESCC1CCN(C(=O)c2ccc([N+](=O)[O-])cc2F)c2ccccc2N1
InChIInChI=1S/C17H16FN3O3/c1-11-8-9-20(16-5-3-2-4-15(16)19-11)17(22)13-7-6-12(21(23)24)10-14(13)18/h2-7,10-11,19H,8-9H2,1H3
InChIKeyNGJHGERSGCJOHK-UHFFFAOYSA-N
MW329.33 g/mol
LogP3.58
Rot. Bonds2

About (2-fluoro-4-nitrophenyl)-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone

(2-fluoro-4-nitrophenyl)-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone (PubChem CID 71929654) has the molecular formula C17H16FN3O3 and a molecular weight of 329.33 g/mol. Its IUPAC name is (2-fluoro-4-nitrophenyl)-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone.

Molecular Properties

Compound Name(2-fluoro-4-nitrophenyl)-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
PubChem CID71929654
Molecular FormulaC17H16FN3O3
Molecular Weight329.33 g/mol
Exact Mass329.12
IUPAC Name(2-fluoro-4-nitrophenyl)-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
SMILESCC1CCN(C(=O)c2ccc([N+](=O)[O-])cc2F)c2ccccc2N1
InChIInChI=1S/C17H16FN3O3/c1-11-8-9-20(16-5-3-2-4-15(16)19-11)17(22)13-7-6-12(21(23)24)10-14(13)18/h2-7,10-11,19H,8-9H2,1H3
InChIKeyNGJHGERSGCJOHK-UHFFFAOYSA-N
XLogP3.58
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 53.58
H-Bond Donors ≤ 51
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

(2-fluoro-4-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 54980290
(2R)-1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 78922399
(2-fluorophenyl)-(5-nitro-2,3-dihydroindol-1-yl)methanone
CID 17421569
(2-fluoro-4-nitrophenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 62535777
(2-fluoro-4-nitrophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119472828
(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(2-methyl-5-nitrophenyl)methanone
CID 60596481
methyl 1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-2-carboxylate
CID 61060212
(2-fluoro-4-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81483960
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(2-fluoro-4-nitrophenyl)methanone
CID 102679493
1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63032345
(2-fluoro-4-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methanone
CID 95616214
(2-fluoro-4-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63250522

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-4-nitrophenyl)-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?
The IUPAC name of (2-fluoro-4-nitrophenyl)-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone (CID 71929654) is (2-fluoro-4-nitrophenyl)-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone.
What is the SMILES notation for (2-fluoro-4-nitrophenyl)-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?
The canonical SMILES for (2-fluoro-4-nitrophenyl)-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone is CC1CCN(C(=O)c2ccc([N+](=O)[O-])cc2F)c2ccccc2N1.
What is the InChIKey of (2-fluoro-4-nitrophenyl)-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?
The InChIKey is NGJHGERSGCJOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O3/c1-11-8-9-20(16-5-3-2-4-15(16)19-11)17(22)13-7-6-12(21(23)24)10-14(13)18/h2-7,10-11,19H,8-9H2,1H3.
What are the key properties of (2-fluoro-4-nitrophenyl)-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?
(2-fluoro-4-nitrophenyl)-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone has a molecular weight of 329.33 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-4-nitrophenyl)-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone is sourced from PubChem (CID 71929654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).