1-N'-[4-[(8,9-dimethoxy-11H-pyrimido[4,5-b][1,4]benzodiazepin-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

About 1-N'-[4-[(8,9-dimethoxy-11H-pyrimido[4,5-b][1,4]benzodiazepin-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[4-[(8,9-dimethoxy-11H-pyrimido[4,5-b][1,4]benzodiazepin-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 72699437) has the molecular formula C30H24F2N6O5 and a molecular weight of 586.56 g/mol. Its IUPAC name is 1-N'-[4-[(8,9-dimethoxy-11H-pyrimido[4,5-b][1,4]benzodiazepin-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name	1-N'-[4-[(8,9-dimethoxy-11H-pyrimido[4,5-b][1,4]benzodiazepin-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
PubChem CID	72699437
Molecular Formula	C30H24F2N6O5
Molecular Weight	586.56 g/mol
Exact Mass	586.18
IUPAC Name	1-N'-[4-[(8,9-dimethoxy-11H-pyrimido[4,5-b][1,4]benzodiazepin-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILES	COc1cc2c(cc1OC)Nc1ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c1N=C2
InChI	InChI=1S/C30H24F2N6O5/c1-41-23-11-16-14-33-25-26(38-21(16)13-24(23)42-2)34-15-35-27(25)43-22-8-7-19(12-20(22)32)37-29(40)30(9-10-30)28(39)36-18-5-3-17(31)4-6-18/h3-8,11-15H,9-10H2,1-2H3,(H,36,39)(H,37,40)(H,34,35,38)
InChIKey	KCSBFTRKHAXPQM-UHFFFAOYSA-N
XLogP	5.73
TPSA	136.06 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	8
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.56
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-N'-[4-[(8,9-dimethoxy-11H-pyrimido[4,5-b][1,4]benzodiazepin-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[4-[(8,9-dimethoxy-11H-pyrimido[4,5-b][1,4]benzodiazepin-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 72699437) is 1-N'-[4-[(8,9-dimethoxy-11H-pyrimido[4,5-b][1,4]benzodiazepin-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[4-[(8,9-dimethoxy-11H-pyrimido[4,5-b][1,4]benzodiazepin-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[4-[(8,9-dimethoxy-11H-pyrimido[4,5-b][1,4]benzodiazepin-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is COc1cc2c(cc1OC)Nc1ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c1N=C2.

What is the InChIKey of 1-N'-[4-[(8,9-dimethoxy-11H-pyrimido[4,5-b][1,4]benzodiazepin-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is KCSBFTRKHAXPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F2N6O5/c1-41-23-11-16-14-33-25-26(38-21(16)13-24(23)42-2)34-15-35-27(25)43-22-8-7-19(12-20(22)32)37-29(40)30(9-10-30)28(39)36-18-5-3-17(31)4-6-18/h3-8,11-15H,9-10H2,1-2H3,(H,36,39)(H,37,40)(H,34,35,38).

What are the key properties of 1-N'-[4-[(8,9-dimethoxy-11H-pyrimido[4,5-b][1,4]benzodiazepin-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N'-[4-[(8,9-dimethoxy-11H-pyrimido[4,5-b][1,4]benzodiazepin-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 586.56 g/mol, XLogP of 5.73, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[4-[(8,9-dimethoxy-11H-pyrimido[4,5-b][1,4]benzodiazepin-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 72699437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).