2-amino-5-methyl-4-(4-nitrophenyl)-4,6-dihydropyrano[3,2-c][1,5]benzodiazepine-3-carbonitrile

C20H15N5O3 — CID 14568126

IUPAC2-amino-5-methyl-4-(4-nitrophenyl)-4,6-dihydropyrano[3,2-c][1,5]benzodiazepine-3-carbonitrile
SMILESCC1=C2C(=Nc3ccccc3N1)OC(N)=C(C#N)C2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H15N5O3/c1-11-17-18(12-6-8-13(9-7-12)25(26)27)14(10-21)19(22)28-20(17)24-16-5-3-2-4-15(16)23-11/h2-9,18,23H,22H2,1H3
InChIKeyZPGIUFVCYQJBJD-UHFFFAOYSA-N
MW373.37 g/mol
LogP3.83
Rot. Bonds2

About 2-amino-5-methyl-4-(4-nitrophenyl)-4,6-dihydropyrano[3,2-c][1,5]benzodiazepine-3-carbonitrile

2-amino-5-methyl-4-(4-nitrophenyl)-4,6-dihydropyrano[3,2-c][1,5]benzodiazepine-3-carbonitrile (PubChem CID 14568126) has the molecular formula C20H15N5O3 and a molecular weight of 373.37 g/mol. Its IUPAC name is 2-amino-5-methyl-4-(4-nitrophenyl)-4,6-dihydropyrano[3,2-c][1,5]benzodiazepine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-5-methyl-4-(4-nitrophenyl)-4,6-dihydropyrano[3,2-c][1,5]benzodiazepine-3-carbonitrile
PubChem CID14568126
Molecular FormulaC20H15N5O3
Molecular Weight373.37 g/mol
Exact Mass373.12
IUPAC Name2-amino-5-methyl-4-(4-nitrophenyl)-4,6-dihydropyrano[3,2-c][1,5]benzodiazepine-3-carbonitrile
SMILESCC1=C2C(=Nc3ccccc3N1)OC(N)=C(C#N)C2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H15N5O3/c1-11-17-18(12-6-8-13(9-7-12)25(26)27)14(10-21)19(22)28-20(17)24-16-5-3-2-4-15(16)23-11/h2-9,18,23H,22H2,1H3
InChIKeyZPGIUFVCYQJBJD-UHFFFAOYSA-N
XLogP3.83
TPSA126.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-amino-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2838960
ethyl 6-amino-5-cyano-2-methyl-4-(4-nitrophenyl)-4H-pyran-3-carboxylate
CID 2831069
(4R)-2-amino-7-methyl-4-(4-nitrophenyl)-5-oxo-4,6-dihydropyrano[3,2-c]pyridine-3-carbonitrile
CID 7157419
(4S)-6-amino-4-(4-nitrophenyl)-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 672885
(4R)-2-amino-5-[(S)-(4-methylphenyl)sulfinyl]-4-(4-nitrophenyl)-6-pyridin-2-yl-4H-pyran-3-carbonitrile
CID 10837576
2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 2863459
(4R)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 749192
2-amino-6-methyl-4-(4-nitrophenyl)-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 4920271
2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2828792
2-amino-6-methyl-4-(4-nitrophenyl)-5-oxo-7-propyl-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 23475586
(4R,7S)-2-amino-7-(4-fluorophenyl)-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1421339
2-amino-7-methoxy-4-(4-nitrophenyl)-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile
CID 22918684

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-methyl-4-(4-nitrophenyl)-4,6-dihydropyrano[3,2-c][1,5]benzodiazepine-3-carbonitrile?
The IUPAC name of 2-amino-5-methyl-4-(4-nitrophenyl)-4,6-dihydropyrano[3,2-c][1,5]benzodiazepine-3-carbonitrile (CID 14568126) is 2-amino-5-methyl-4-(4-nitrophenyl)-4,6-dihydropyrano[3,2-c][1,5]benzodiazepine-3-carbonitrile.
What is the SMILES notation for 2-amino-5-methyl-4-(4-nitrophenyl)-4,6-dihydropyrano[3,2-c][1,5]benzodiazepine-3-carbonitrile?
The canonical SMILES for 2-amino-5-methyl-4-(4-nitrophenyl)-4,6-dihydropyrano[3,2-c][1,5]benzodiazepine-3-carbonitrile is CC1=C2C(=Nc3ccccc3N1)OC(N)=C(C#N)C2c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-amino-5-methyl-4-(4-nitrophenyl)-4,6-dihydropyrano[3,2-c][1,5]benzodiazepine-3-carbonitrile?
The InChIKey is ZPGIUFVCYQJBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O3/c1-11-17-18(12-6-8-13(9-7-12)25(26)27)14(10-21)19(22)28-20(17)24-16-5-3-2-4-15(16)23-11/h2-9,18,23H,22H2,1H3.
What are the key properties of 2-amino-5-methyl-4-(4-nitrophenyl)-4,6-dihydropyrano[3,2-c][1,5]benzodiazepine-3-carbonitrile?
2-amino-5-methyl-4-(4-nitrophenyl)-4,6-dihydropyrano[3,2-c][1,5]benzodiazepine-3-carbonitrile has a molecular weight of 373.37 g/mol, XLogP of 3.83, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-methyl-4-(4-nitrophenyl)-4,6-dihydropyrano[3,2-c][1,5]benzodiazepine-3-carbonitrile is sourced from PubChem (CID 14568126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).