ethyl (4R)-4-(2-chloro-5-nitrophenyl)-2-methyl-4,11-dihydro-1H-pyrido[2,3-b][1,5]benzodiazepine-3-carboxylate

C22H19ClN4O4 — CID 132530564

IUPACethyl (4R)-4-(2-chloro-5-nitrophenyl)-2-methyl-4,11-dihydro-1H-pyrido[2,3-b][1,5]benzodiazepine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C=Nc3ccccc3N2)[C@H]1c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C22H19ClN4O4/c1-3-31-22(28)19-12(2)25-21-15(11-24-17-6-4-5-7-18(17)26-21)20(19)14-10-13(27(29)30)8-9-16(14)23/h4-11,20,25-26H,3H2,1-2H3/t20-/m1/s1
InChIKeyYRRZIQJMTZXQTA-HXUWFJFHSA-N
MW438.87 g/mol
LogP4.81
Rot. Bonds4

About ethyl (4R)-4-(2-chloro-5-nitrophenyl)-2-methyl-4,11-dihydro-1H-pyrido[2,3-b][1,5]benzodiazepine-3-carboxylate

ethyl (4R)-4-(2-chloro-5-nitrophenyl)-2-methyl-4,11-dihydro-1H-pyrido[2,3-b][1,5]benzodiazepine-3-carboxylate (PubChem CID 132530564) has the molecular formula C22H19ClN4O4 and a molecular weight of 438.87 g/mol. Its IUPAC name is ethyl (4R)-4-(2-chloro-5-nitrophenyl)-2-methyl-4,11-dihydro-1H-pyrido[2,3-b][1,5]benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-4-(2-chloro-5-nitrophenyl)-2-methyl-4,11-dihydro-1H-pyrido[2,3-b][1,5]benzodiazepine-3-carboxylate
PubChem CID132530564
Molecular FormulaC22H19ClN4O4
Molecular Weight438.87 g/mol
Exact Mass438.11
IUPAC Nameethyl (4R)-4-(2-chloro-5-nitrophenyl)-2-methyl-4,11-dihydro-1H-pyrido[2,3-b][1,5]benzodiazepine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C=Nc3ccccc3N2)[C@H]1c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C22H19ClN4O4/c1-3-31-22(28)19-12(2)25-21-15(11-24-17-6-4-5-7-18(17)26-21)20(19)14-10-13(27(29)30)8-9-16(14)23/h4-11,20,25-26H,3H2,1-2H3/t20-/m1/s1
InChIKeyYRRZIQJMTZXQTA-HXUWFJFHSA-N
XLogP4.81
TPSA105.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.87
LogP ≤ 54.81
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

CID 161251558
CID 161251558
dimethyl 4-(2-chloro-5-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 13018974
diethyl 4-(2-chloro-5-nitrophenyl)-2-[(Z)-hydroxyiminomethyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 88706571
2-phenylethyl (4S)-4-(2-chloro-5-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 1269148
prop-2-enyl 4-(2-chloro-5-nitrophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 17228278
(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449
5-O-(2-chloroethyl) 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10716419
3-O-ethyl 5-O-(2-(125I)iodoethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 56932221
methyl (4R)-4-(2-chloro-5-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1367552
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645
diethyl 2,6-dimethyl-4-[2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 21296562
5-O-[2,2-dimethyl-3-[2-phenylethyl(propan-2-yl)amino]propyl] 3-O-methyl 4-(2-chloro-5-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70040621

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-(2-chloro-5-nitrophenyl)-2-methyl-4,11-dihydro-1H-pyrido[2,3-b][1,5]benzodiazepine-3-carboxylate?
The IUPAC name of ethyl (4R)-4-(2-chloro-5-nitrophenyl)-2-methyl-4,11-dihydro-1H-pyrido[2,3-b][1,5]benzodiazepine-3-carboxylate (CID 132530564) is ethyl (4R)-4-(2-chloro-5-nitrophenyl)-2-methyl-4,11-dihydro-1H-pyrido[2,3-b][1,5]benzodiazepine-3-carboxylate.
What is the SMILES notation for ethyl (4R)-4-(2-chloro-5-nitrophenyl)-2-methyl-4,11-dihydro-1H-pyrido[2,3-b][1,5]benzodiazepine-3-carboxylate?
The canonical SMILES for ethyl (4R)-4-(2-chloro-5-nitrophenyl)-2-methyl-4,11-dihydro-1H-pyrido[2,3-b][1,5]benzodiazepine-3-carboxylate is CCOC(=O)C1=C(C)NC2=C(C=Nc3ccccc3N2)[C@H]1c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of ethyl (4R)-4-(2-chloro-5-nitrophenyl)-2-methyl-4,11-dihydro-1H-pyrido[2,3-b][1,5]benzodiazepine-3-carboxylate?
The InChIKey is YRRZIQJMTZXQTA-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H19ClN4O4/c1-3-31-22(28)19-12(2)25-21-15(11-24-17-6-4-5-7-18(17)26-21)20(19)14-10-13(27(29)30)8-9-16(14)23/h4-11,20,25-26H,3H2,1-2H3/t20-/m1/s1.
What are the key properties of ethyl (4R)-4-(2-chloro-5-nitrophenyl)-2-methyl-4,11-dihydro-1H-pyrido[2,3-b][1,5]benzodiazepine-3-carboxylate?
ethyl (4R)-4-(2-chloro-5-nitrophenyl)-2-methyl-4,11-dihydro-1H-pyrido[2,3-b][1,5]benzodiazepine-3-carboxylate has a molecular weight of 438.87 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-(2-chloro-5-nitrophenyl)-2-methyl-4,11-dihydro-1H-pyrido[2,3-b][1,5]benzodiazepine-3-carboxylate is sourced from PubChem (CID 132530564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).