4-chloro-N-[9-(4-chloro-3-methoxyphenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]butanamide

C24H21Cl2N3O3 — CID 69229619

IUPAC4-chloro-N-[9-(4-chloro-3-methoxyphenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]butanamide
SMILESCOc1cc(-c2ccc3c(c2)Nc2ccc(NC(=O)CCCCl)cc2NC3=O)ccc1Cl
InChIInChI=1S/C24H21Cl2N3O3/c1-32-22-12-15(5-8-18(22)26)14-4-7-17-20(11-14)28-19-9-6-16(13-21(19)29-24(17)31)27-23(30)3-2-10-25/h4-9,11-13,28H,2-3,10H2,1H3,(H,27,30)(H,29,31)
InChIKeyUJDPRTGCCGOIQH-UHFFFAOYSA-N
MW470.36 g/mol
LogP6.28
Rot. Bonds6

About 4-chloro-N-[9-(4-chloro-3-methoxyphenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]butanamide

4-chloro-N-[9-(4-chloro-3-methoxyphenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]butanamide (PubChem CID 69229619) has the molecular formula C24H21Cl2N3O3 and a molecular weight of 470.36 g/mol. Its IUPAC name is 4-chloro-N-[9-(4-chloro-3-methoxyphenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]butanamide.

Molecular Properties

Compound Name4-chloro-N-[9-(4-chloro-3-methoxyphenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]butanamide
PubChem CID69229619
Molecular FormulaC24H21Cl2N3O3
Molecular Weight470.36 g/mol
Exact Mass469.10
IUPAC Name4-chloro-N-[9-(4-chloro-3-methoxyphenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]butanamide
SMILESCOc1cc(-c2ccc3c(c2)Nc2ccc(NC(=O)CCCCl)cc2NC3=O)ccc1Cl
InChIInChI=1S/C24H21Cl2N3O3/c1-32-22-12-15(5-8-18(22)26)14-4-7-17-20(11-14)28-19-9-6-16(13-21(19)29-24(17)31)27-23(30)3-2-10-25/h4-9,11-13,28H,2-3,10H2,1H3,(H,27,30)(H,29,31)
InChIKeyUJDPRTGCCGOIQH-UHFFFAOYSA-N
XLogP6.28
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.36
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-1,3-thiazole-4-carboxamide
CID 69216958
N-(4-chloro-3-methoxyphenyl)-5-hydroxypentanamide
CID 107623363
4-chloro-N-(4-methoxy-3-methylphenyl)butanamide
CID 63308381
methyl 2-chloro-5-(4-chlorobutanoylamino)benzoate
CID 55204060
N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]thiophene-3-carboxamide
CID 69218732
N,N'-bis(3-chloro-4-methoxyphenyl)hexanediamide
CID 4945268
methyl 2-[9-(4-cyano-3-methoxyphenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate
CID 10409482
N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]methanesulfonamide
CID 10479114
N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]propane-1-sulfonamide
CID 154074088
2-chloroacetyl chloride;2-chloro-N-(4-chloro-3-methoxyphenyl)acetamide
CID 143179500
methyl 4-[4-(4-chlorobutanoylamino)-2-methylphenyl]benzoate
CID 18694219
4-amino-N-(4-chloro-3-methoxyphenyl)pentanamide
CID 107621685

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[9-(4-chloro-3-methoxyphenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]butanamide?
The IUPAC name of 4-chloro-N-[9-(4-chloro-3-methoxyphenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]butanamide (CID 69229619) is 4-chloro-N-[9-(4-chloro-3-methoxyphenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]butanamide.
What is the SMILES notation for 4-chloro-N-[9-(4-chloro-3-methoxyphenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]butanamide?
The canonical SMILES for 4-chloro-N-[9-(4-chloro-3-methoxyphenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]butanamide is COc1cc(-c2ccc3c(c2)Nc2ccc(NC(=O)CCCCl)cc2NC3=O)ccc1Cl.
What is the InChIKey of 4-chloro-N-[9-(4-chloro-3-methoxyphenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]butanamide?
The InChIKey is UJDPRTGCCGOIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N3O3/c1-32-22-12-15(5-8-18(22)26)14-4-7-17-20(11-14)28-19-9-6-16(13-21(19)29-24(17)31)27-23(30)3-2-10-25/h4-9,11-13,28H,2-3,10H2,1H3,(H,27,30)(H,29,31).
What are the key properties of 4-chloro-N-[9-(4-chloro-3-methoxyphenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]butanamide?
4-chloro-N-[9-(4-chloro-3-methoxyphenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]butanamide has a molecular weight of 470.36 g/mol, XLogP of 6.28, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[9-(4-chloro-3-methoxyphenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]butanamide is sourced from PubChem (CID 69229619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).