N-[(3,4-dimethoxyphenyl)methyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide

C23H25N3O4 — CID 4827050

IUPACN-[(3,4-dimethoxyphenyl)methyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)cc1OC
InChIInChI=1S/C23H25N3O4/c1-29-19-10-7-15(12-20(19)30-2)14-24-22(27)16-8-9-17-18(13-16)25-21-6-4-3-5-11-26(21)23(17)28/h7-10,12-13H,3-6,11,14H2,1-2H3,(H,24,27)
InChIKeyAVBYVKUGLNRUDU-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.07
Rot. Bonds5

About N-[(3,4-dimethoxyphenyl)methyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide

N-[(3,4-dimethoxyphenyl)methyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide (PubChem CID 4827050) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
PubChem CID4827050
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)cc1OC
InChIInChI=1S/C23H25N3O4/c1-29-19-10-7-15(12-20(19)30-2)14-24-22(27)16-8-9-17-18(13-16)25-21-6-4-3-5-11-26(21)23(17)28/h7-10,12-13H,3-6,11,14H2,1-2H3,(H,24,27)
InChIKeyAVBYVKUGLNRUDU-UHFFFAOYSA-N
XLogP3.07
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide (CID 4827050) is N-[(3,4-dimethoxyphenyl)methyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide is COc1ccc(CNC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The InChIKey is AVBYVKUGLNRUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-29-19-10-7-15(12-20(19)30-2)14-24-22(27)16-8-9-17-18(13-16)25-21-6-4-3-5-11-26(21)23(17)28/h7-10,12-13H,3-6,11,14H2,1-2H3,(H,24,27).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
N-[(3,4-dimethoxyphenyl)methyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide has a molecular weight of 407.47 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 4827050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).