N-(2-methoxy-5-methylphenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide

C22H23N3O3 — CID 2684697

IUPACN-(2-methoxy-5-methylphenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIInChI=1S/C22H23N3O3/c1-14-7-10-19(28-2)18(12-14)24-21(26)15-8-9-16-17(13-15)23-20-6-4-3-5-11-25(20)22(16)27/h7-10,12-13H,3-6,11H2,1-2H3,(H,24,26)
InChIKeyRKLLQWFOHWMBEF-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.69
Rot. Bonds3

About N-(2-methoxy-5-methylphenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide

N-(2-methoxy-5-methylphenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide (PubChem CID 2684697) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is N-(2-methoxy-5-methylphenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide.

Molecular Properties

Compound NameN-(2-methoxy-5-methylphenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
PubChem CID2684697
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC NameN-(2-methoxy-5-methylphenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIInChI=1S/C22H23N3O3/c1-14-7-10-19(28-2)18(12-14)24-21(26)15-8-9-16-17(13-15)23-20-6-4-3-5-11-25(20)22(16)27/h7-10,12-13H,3-6,11H2,1-2H3,(H,24,26)
InChIKeyRKLLQWFOHWMBEF-UHFFFAOYSA-N
XLogP3.69
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-methylphenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The IUPAC name of N-(2-methoxy-5-methylphenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide (CID 2684697) is N-(2-methoxy-5-methylphenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide.
What is the SMILES notation for N-(2-methoxy-5-methylphenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The canonical SMILES for N-(2-methoxy-5-methylphenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide is COc1ccc(C)cc1NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3.
What is the InChIKey of N-(2-methoxy-5-methylphenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The InChIKey is RKLLQWFOHWMBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-14-7-10-19(28-2)18(12-14)24-21(26)15-8-9-16-17(13-15)23-20-6-4-3-5-11-25(20)22(16)27/h7-10,12-13H,3-6,11H2,1-2H3,(H,24,26).
What are the key properties of N-(2-methoxy-5-methylphenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
N-(2-methoxy-5-methylphenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide has a molecular weight of 377.44 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-methylphenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 2684697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).