(2-methyl-4,5-dihydro-3aH-imidazo[4,5-d][1]benzazepin-6-yl)-(4-nitrophenyl)methanone

C19H16N4O3 — CID 154574511

IUPAC(2-methyl-4,5-dihydro-3aH-imidazo[4,5-d][1]benzazepin-6-yl)-(4-nitrophenyl)methanone
SMILESCC1=NC2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)c3ccccc3C2=N1
InChIInChI=1S/C19H16N4O3/c1-12-20-16-10-11-22(17-5-3-2-4-15(17)18(16)21-12)19(24)13-6-8-14(9-7-13)23(25)26/h2-9,16H,10-11H2,1H3
InChIKeyVTSMGMVQCHIUGQ-UHFFFAOYSA-N
MW348.36 g/mol
LogP3.23
Rot. Bonds2

About (2-methyl-4,5-dihydro-3aH-imidazo[4,5-d][1]benzazepin-6-yl)-(4-nitrophenyl)methanone

(2-methyl-4,5-dihydro-3aH-imidazo[4,5-d][1]benzazepin-6-yl)-(4-nitrophenyl)methanone (PubChem CID 154574511) has the molecular formula C19H16N4O3 and a molecular weight of 348.36 g/mol. Its IUPAC name is (2-methyl-4,5-dihydro-3aH-imidazo[4,5-d][1]benzazepin-6-yl)-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name(2-methyl-4,5-dihydro-3aH-imidazo[4,5-d][1]benzazepin-6-yl)-(4-nitrophenyl)methanone
PubChem CID154574511
Molecular FormulaC19H16N4O3
Molecular Weight348.36 g/mol
Exact Mass348.12
IUPAC Name(2-methyl-4,5-dihydro-3aH-imidazo[4,5-d][1]benzazepin-6-yl)-(4-nitrophenyl)methanone
SMILESCC1=NC2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)c3ccccc3C2=N1
InChIInChI=1S/C19H16N4O3/c1-12-20-16-10-11-22(17-5-3-2-4-15(17)18(16)21-12)19(24)13-6-8-14(9-7-13)23(25)26/h2-9,16H,10-11H2,1H3
InChIKeyVTSMGMVQCHIUGQ-UHFFFAOYSA-N
XLogP3.23
TPSA88.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 53.23
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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Frequently Asked Questions

What is the IUPAC name of (2-methyl-4,5-dihydro-3aH-imidazo[4,5-d][1]benzazepin-6-yl)-(4-nitrophenyl)methanone?
The IUPAC name of (2-methyl-4,5-dihydro-3aH-imidazo[4,5-d][1]benzazepin-6-yl)-(4-nitrophenyl)methanone (CID 154574511) is (2-methyl-4,5-dihydro-3aH-imidazo[4,5-d][1]benzazepin-6-yl)-(4-nitrophenyl)methanone.
What is the SMILES notation for (2-methyl-4,5-dihydro-3aH-imidazo[4,5-d][1]benzazepin-6-yl)-(4-nitrophenyl)methanone?
The canonical SMILES for (2-methyl-4,5-dihydro-3aH-imidazo[4,5-d][1]benzazepin-6-yl)-(4-nitrophenyl)methanone is CC1=NC2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)c3ccccc3C2=N1.
What is the InChIKey of (2-methyl-4,5-dihydro-3aH-imidazo[4,5-d][1]benzazepin-6-yl)-(4-nitrophenyl)methanone?
The InChIKey is VTSMGMVQCHIUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3/c1-12-20-16-10-11-22(17-5-3-2-4-15(17)18(16)21-12)19(24)13-6-8-14(9-7-13)23(25)26/h2-9,16H,10-11H2,1H3.
What are the key properties of (2-methyl-4,5-dihydro-3aH-imidazo[4,5-d][1]benzazepin-6-yl)-(4-nitrophenyl)methanone?
(2-methyl-4,5-dihydro-3aH-imidazo[4,5-d][1]benzazepin-6-yl)-(4-nitrophenyl)methanone has a molecular weight of 348.36 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4,5-dihydro-3aH-imidazo[4,5-d][1]benzazepin-6-yl)-(4-nitrophenyl)methanone is sourced from PubChem (CID 154574511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).