4-methoxy-3-methyl-3-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]butanoic acid

C20H25N3O5 — CID 120532181

IUPAC4-methoxy-3-methyl-3-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]butanoic acid
SMILESCOCC(C)(CC(=O)O)NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIInChI=1S/C20H25N3O5/c1-20(12-28-2,11-17(24)25)22-18(26)13-7-8-14-15(10-13)21-16-6-4-3-5-9-23(16)19(14)27/h7-8,10H,3-6,9,11-12H2,1-2H3,(H,22,26)(H,24,25)
InChIKeyGVDAXMPSXQYNDQ-UHFFFAOYSA-N
MW387.44 g/mol
LogP1.73
Rot. Bonds6

About 4-methoxy-3-methyl-3-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]butanoic acid

4-methoxy-3-methyl-3-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]butanoic acid (PubChem CID 120532181) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is 4-methoxy-3-methyl-3-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-methoxy-3-methyl-3-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]butanoic acid
PubChem CID120532181
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Name4-methoxy-3-methyl-3-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]butanoic acid
SMILESCOCC(C)(CC(=O)O)NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIInChI=1S/C20H25N3O5/c1-20(12-28-2,11-17(24)25)22-18(26)13-7-8-14-15(10-13)21-16-6-4-3-5-9-23(16)19(14)27/h7-8,10H,3-6,9,11-12H2,1-2H3,(H,22,26)(H,24,25)
InChIKeyGVDAXMPSXQYNDQ-UHFFFAOYSA-N
XLogP1.73
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-methyl-3-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]butanoic acid?
The IUPAC name of 4-methoxy-3-methyl-3-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]butanoic acid (CID 120532181) is 4-methoxy-3-methyl-3-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-methoxy-3-methyl-3-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-methoxy-3-methyl-3-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]butanoic acid is COCC(C)(CC(=O)O)NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3.
What is the InChIKey of 4-methoxy-3-methyl-3-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]butanoic acid?
The InChIKey is GVDAXMPSXQYNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5/c1-20(12-28-2,11-17(24)25)22-18(26)13-7-8-14-15(10-13)21-16-6-4-3-5-9-23(16)19(14)27/h7-8,10H,3-6,9,11-12H2,1-2H3,(H,22,26)(H,24,25).
What are the key properties of 4-methoxy-3-methyl-3-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]butanoic acid?
4-methoxy-3-methyl-3-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]butanoic acid has a molecular weight of 387.44 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-methyl-3-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]butanoic acid is sourced from PubChem (CID 120532181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).