5-(2-chlorophenyl)-3-(diethylaminomethylidene)-1-[2-(dimethylamino)ethyl]-7-nitro-1,4-benzodiazepin-2-one

C24H28ClN5O3 — CID 152751335

IUPAC5-(2-chlorophenyl)-3-(diethylaminomethylidene)-1-[2-(dimethylamino)ethyl]-7-nitro-1,4-benzodiazepin-2-one
SMILESCCN(C=C1N=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N(CCN(C)C)C1=O)CC
InChIInChI=1S/C24H28ClN5O3/c1-5-28(6-2)16-21-24(31)29(14-13-27(3)4)22-12-11-17(30(32)33)15-19(22)23(26-21)18-9-7-8-10-20(18)25/h7-12,15-16H,5-6,13-14H2,1-4H3
InChIKeyAKTFOTBENHWMKZ-UHFFFAOYSA-N
MW469.97 g/mol
LogP4.18
Rot. Bonds8

About 5-(2-chlorophenyl)-3-(diethylaminomethylidene)-1-[2-(dimethylamino)ethyl]-7-nitro-1,4-benzodiazepin-2-one

5-(2-chlorophenyl)-3-(diethylaminomethylidene)-1-[2-(dimethylamino)ethyl]-7-nitro-1,4-benzodiazepin-2-one (PubChem CID 152751335) has the molecular formula C24H28ClN5O3 and a molecular weight of 469.97 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-3-(diethylaminomethylidene)-1-[2-(dimethylamino)ethyl]-7-nitro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name5-(2-chlorophenyl)-3-(diethylaminomethylidene)-1-[2-(dimethylamino)ethyl]-7-nitro-1,4-benzodiazepin-2-one
PubChem CID152751335
Molecular FormulaC24H28ClN5O3
Molecular Weight469.97 g/mol
Exact Mass469.19
IUPAC Name5-(2-chlorophenyl)-3-(diethylaminomethylidene)-1-[2-(dimethylamino)ethyl]-7-nitro-1,4-benzodiazepin-2-one
SMILESCCN(C=C1N=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N(CCN(C)C)C1=O)CC
InChIInChI=1S/C24H28ClN5O3/c1-5-28(6-2)16-21-24(31)29(14-13-27(3)4)22-12-11-17(30(32)33)15-19(22)23(26-21)18-9-7-8-10-20(18)25/h7-12,15-16H,5-6,13-14H2,1-4H3
InChIKeyAKTFOTBENHWMKZ-UHFFFAOYSA-N
XLogP4.18
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.97
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[7-(2-chlorophenyl)-9-nitro-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]-N,N-dimethylmethanamine
CID 21431456
(2Z)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;copper
CID 174501592
(2Z)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;hydron;chloride
CID 174964618
potassium;(2Z)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;hydride
CID 174775710
(2E)-6-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 3036449
2-(chloromethyl)oxirane;(2Z)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one
CID 174965743
(2Z)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;1-propylsulfonylazetidine
CID 174642262
6-(2-chlorophenyl)-4,4-dimethyl-8-nitro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 20508560
2-[2-(dimethylamino)ethyl]-5-nitrobenzo[de]isoquinoline-1,3-dione;hydrochloride
CID 12680929
1-[6-(2-chlorophenyl)-2,4-dimethyl-9-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl]-N,N-dimethylmethanamine
CID 21487139
2-(2-chloro-5-nitrophenyl)isoindole-1,3-dione
CID 677455
7-(2-chlorophenyl)-2-(hydroxymethyl)-10-nitro-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one
CID 21441598

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-3-(diethylaminomethylidene)-1-[2-(dimethylamino)ethyl]-7-nitro-1,4-benzodiazepin-2-one?
The IUPAC name of 5-(2-chlorophenyl)-3-(diethylaminomethylidene)-1-[2-(dimethylamino)ethyl]-7-nitro-1,4-benzodiazepin-2-one (CID 152751335) is 5-(2-chlorophenyl)-3-(diethylaminomethylidene)-1-[2-(dimethylamino)ethyl]-7-nitro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 5-(2-chlorophenyl)-3-(diethylaminomethylidene)-1-[2-(dimethylamino)ethyl]-7-nitro-1,4-benzodiazepin-2-one?
The canonical SMILES for 5-(2-chlorophenyl)-3-(diethylaminomethylidene)-1-[2-(dimethylamino)ethyl]-7-nitro-1,4-benzodiazepin-2-one is CCN(C=C1N=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N(CCN(C)C)C1=O)CC.
What is the InChIKey of 5-(2-chlorophenyl)-3-(diethylaminomethylidene)-1-[2-(dimethylamino)ethyl]-7-nitro-1,4-benzodiazepin-2-one?
The InChIKey is AKTFOTBENHWMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O3/c1-5-28(6-2)16-21-24(31)29(14-13-27(3)4)22-12-11-17(30(32)33)15-19(22)23(26-21)18-9-7-8-10-20(18)25/h7-12,15-16H,5-6,13-14H2,1-4H3.
What are the key properties of 5-(2-chlorophenyl)-3-(diethylaminomethylidene)-1-[2-(dimethylamino)ethyl]-7-nitro-1,4-benzodiazepin-2-one?
5-(2-chlorophenyl)-3-(diethylaminomethylidene)-1-[2-(dimethylamino)ethyl]-7-nitro-1,4-benzodiazepin-2-one has a molecular weight of 469.97 g/mol, XLogP of 4.18, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-3-(diethylaminomethylidene)-1-[2-(dimethylamino)ethyl]-7-nitro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 152751335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).