4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide

C22H28N6O4 — CID 55519525

IUPAC4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide
SMILESCOc1cc2ncn(CCCC(=O)NCc3nnc4n3CCCCC4)c(=O)c2cc1OC
InChIInChI=1S/C22H28N6O4/c1-31-17-11-15-16(12-18(17)32-2)24-14-27(22(15)30)9-6-8-21(29)23-13-20-26-25-19-7-4-3-5-10-28(19)20/h11-12,14H,3-10,13H2,1-2H3,(H,23,29)
InChIKeyWSBWBTIWCIGHBS-UHFFFAOYSA-N
MW440.50 g/mol
LogP1.83
Rot. Bonds8

About 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide

4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide (PubChem CID 55519525) has the molecular formula C22H28N6O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide.

Molecular Properties

Compound Name4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide
PubChem CID55519525
Molecular FormulaC22H28N6O4
Molecular Weight440.50 g/mol
Exact Mass440.22
IUPAC Name4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide
SMILESCOc1cc2ncn(CCCC(=O)NCc3nnc4n3CCCCC4)c(=O)c2cc1OC
InChIInChI=1S/C22H28N6O4/c1-31-17-11-15-16(12-18(17)32-2)24-14-27(22(15)30)9-6-8-21(29)23-13-20-26-25-19-7-4-3-5-10-28(19)20/h11-12,14H,3-10,13H2,1-2H3,(H,23,29)
InChIKeyWSBWBTIWCIGHBS-UHFFFAOYSA-N
XLogP1.83
TPSA113.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide?
The IUPAC name of 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide (CID 55519525) is 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide.
What is the SMILES notation for 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide?
The canonical SMILES for 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide is COc1cc2ncn(CCCC(=O)NCc3nnc4n3CCCCC4)c(=O)c2cc1OC.
What is the InChIKey of 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide?
The InChIKey is WSBWBTIWCIGHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O4/c1-31-17-11-15-16(12-18(17)32-2)24-14-27(22(15)30)9-6-8-21(29)23-13-20-26-25-19-7-4-3-5-10-28(19)20/h11-12,14H,3-10,13H2,1-2H3,(H,23,29).
What are the key properties of 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide?
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide has a molecular weight of 440.50 g/mol, XLogP of 1.83, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide is sourced from PubChem (CID 55519525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).