3-[5-[3-(2,4-dichlorophenyl)-2-methyl-4-oxoquinazolin-6-yl]oxy-2,4-dimethylpentyl]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C35H36Cl2N4O4 — CID 90836699

About 3-[5-[3-(2,4-dichlorophenyl)-2-methyl-4-oxoquinazolin-6-yl]oxy-2,4-dimethylpentyl]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

3-[5-[3-(2,4-dichlorophenyl)-2-methyl-4-oxoquinazolin-6-yl]oxy-2,4-dimethylpentyl]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 90836699) has the molecular formula C35H36Cl2N4O4 and a molecular weight of 647.60 g/mol. Its IUPAC name is 3-[5-[3-(2,4-dichlorophenyl)-2-methyl-4-oxoquinazolin-6-yl]oxy-2,4-dimethylpentyl]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

• Compound Name: 3-[5-[3-(2,4-dichlorophenyl)-2-methyl-4-oxoquinazolin-6-yl]oxy-2,4-dimethylpentyl]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 90836699
• Molecular Formula: C35H36Cl2N4O4
• Molecular Weight: 647.60 g/mol
• Exact Mass: 646.21
• IUPAC Name: 3-[5-[3-(2,4-dichlorophenyl)-2-methyl-4-oxoquinazolin-6-yl]oxy-2,4-dimethylpentyl]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• SMILES: COc1cc2c(cc1CC(C)CC(C)COc1ccc3nc(C)n(-c4ccc(Cl)cc4Cl)c(=O)c3c1)N=CC1CCCN1C2=O
• InChI: InChI=1S/C35H36Cl2N4O4/c1-20(13-23-14-31-28(17-33(23)44-4)34(42)40-11-5-6-25(40)18-38-31)12-21(2)19-45-26-8-9-30-27(16-26)35(43)41(22(3)39-30)32-10-7-24(36)15-29(32)37/h7-10,14-18,20-21,25H,5-6,11-13,19H2,1-4H3
• InChIKey: WFPZGTSEMKFTTR-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 86.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.60
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-(2,4-dichlorophenyl)-2-methyl-4-oxoquinazolin-6-yl]oxy-2,4-dimethylpentyl]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The IUPAC name of 3-[5-[3-(2,4-dichlorophenyl)-2-methyl-4-oxoquinazolin-6-yl]oxy-2,4-dimethylpentyl]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 90836699) is 3-[5-[3-(2,4-dichlorophenyl)-2-methyl-4-oxoquinazolin-6-yl]oxy-2,4-dimethylpentyl]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

What is the SMILES notation for 3-[5-[3-(2,4-dichlorophenyl)-2-methyl-4-oxoquinazolin-6-yl]oxy-2,4-dimethylpentyl]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The canonical SMILES for 3-[5-[3-(2,4-dichlorophenyl)-2-methyl-4-oxoquinazolin-6-yl]oxy-2,4-dimethylpentyl]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc2c(cc1CC(C)CC(C)COc1ccc3nc(C)n(-c4ccc(Cl)cc4Cl)c(=O)c3c1)N=CC1CCCN1C2=O.

What is the InChIKey of 3-[5-[3-(2,4-dichlorophenyl)-2-methyl-4-oxoquinazolin-6-yl]oxy-2,4-dimethylpentyl]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The InChIKey is WFPZGTSEMKFTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36Cl2N4O4/c1-20(13-23-14-31-28(17-33(23)44-4)34(42)40-11-5-6-25(40)18-38-31)12-21(2)19-45-26-8-9-30-27(16-26)35(43)41(22(3)39-30)32-10-7-24(36)15-29(32)37/h7-10,14-18,20-21,25H,5-6,11-13,19H2,1-4H3.

What are the key properties of 3-[5-[3-(2,4-dichlorophenyl)-2-methyl-4-oxoquinazolin-6-yl]oxy-2,4-dimethylpentyl]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

3-[5-[3-(2,4-dichlorophenyl)-2-methyl-4-oxoquinazolin-6-yl]oxy-2,4-dimethylpentyl]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 647.60 g/mol, XLogP of 7.61, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3-(2,4-dichlorophenyl)-2-methyl-4-oxoquinazolin-6-yl]oxy-2,4-dimethylpentyl]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 90836699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).