2-[6-(3,4-dichlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-quinolin-3-ylacetamide

C32H28Cl2N4O2 — CID 19056027

IUPAC2-[6-(3,4-dichlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-quinolin-3-ylacetamide
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Nc1cnc3ccccc3c1)C2c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C32H28Cl2N4O2/c1-32(2)15-26-30(28(39)16-32)31(20-11-12-22(33)23(34)14-20)38(27-10-6-5-9-25(27)37-26)18-29(40)36-21-13-19-7-3-4-8-24(19)35-17-21/h3-14,17,31,37H,15-16,18H2,1-2H3,(H,36,40)
InChIKeyYXIRDTDDJPNCEH-UHFFFAOYSA-N
MW571.51 g/mol
LogP7.80
Rot. Bonds4

About 2-[6-(3,4-dichlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-quinolin-3-ylacetamide

2-[6-(3,4-dichlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-quinolin-3-ylacetamide (PubChem CID 19056027) has the molecular formula C32H28Cl2N4O2 and a molecular weight of 571.51 g/mol. Its IUPAC name is 2-[6-(3,4-dichlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-quinolin-3-ylacetamide.

Molecular Properties

Compound Name2-[6-(3,4-dichlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-quinolin-3-ylacetamide
PubChem CID19056027
Molecular FormulaC32H28Cl2N4O2
Molecular Weight571.51 g/mol
Exact Mass570.16
IUPAC Name2-[6-(3,4-dichlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-quinolin-3-ylacetamide
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Nc1cnc3ccccc3c1)C2c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C32H28Cl2N4O2/c1-32(2)15-26-30(28(39)16-32)31(20-11-12-22(33)23(34)14-20)38(27-10-6-5-9-25(27)37-26)18-29(40)36-21-13-19-7-3-4-8-24(19)35-17-21/h3-14,17,31,37H,15-16,18H2,1-2H3,(H,36,40)
InChIKeyYXIRDTDDJPNCEH-UHFFFAOYSA-N
XLogP7.80
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.51
LogP ≤ 57.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,4-dichlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-quinolin-3-ylacetamide?
The IUPAC name of 2-[6-(3,4-dichlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-quinolin-3-ylacetamide (CID 19056027) is 2-[6-(3,4-dichlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-quinolin-3-ylacetamide.
What is the SMILES notation for 2-[6-(3,4-dichlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-quinolin-3-ylacetamide?
The canonical SMILES for 2-[6-(3,4-dichlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-quinolin-3-ylacetamide is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Nc1cnc3ccccc3c1)C2c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[6-(3,4-dichlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-quinolin-3-ylacetamide?
The InChIKey is YXIRDTDDJPNCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28Cl2N4O2/c1-32(2)15-26-30(28(39)16-32)31(20-11-12-22(33)23(34)14-20)38(27-10-6-5-9-25(27)37-26)18-29(40)36-21-13-19-7-3-4-8-24(19)35-17-21/h3-14,17,31,37H,15-16,18H2,1-2H3,(H,36,40).
What are the key properties of 2-[6-(3,4-dichlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-quinolin-3-ylacetamide?
2-[6-(3,4-dichlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-quinolin-3-ylacetamide has a molecular weight of 571.51 g/mol, XLogP of 7.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3,4-dichlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-quinolin-3-ylacetamide is sourced from PubChem (CID 19056027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).