N'-(2,4-dimethoxyphenyl)-N'-methyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide

C24H26N4O5 — CID 23602329

IUPACN'-(2,4-dimethoxyphenyl)-N'-methyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide
SMILESCOc1ccc(N(C)C(=O)C(=O)Nc2ccc3nc4n(c(=O)c3c2)CCCCC4)c(OC)c1
InChIInChI=1S/C24H26N4O5/c1-27(19-11-9-16(32-2)14-20(19)33-3)24(31)22(29)25-15-8-10-18-17(13-15)23(30)28-12-6-4-5-7-21(28)26-18/h8-11,13-14H,4-7,12H2,1-3H3,(H,25,29)
InChIKeyCQMFBTQRVSKCGY-UHFFFAOYSA-N
MW450.50 g/mol
LogP2.74
Rot. Bonds4

About N'-(2,4-dimethoxyphenyl)-N'-methyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide

N'-(2,4-dimethoxyphenyl)-N'-methyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide (PubChem CID 23602329) has the molecular formula C24H26N4O5 and a molecular weight of 450.50 g/mol. Its IUPAC name is N'-(2,4-dimethoxyphenyl)-N'-methyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide.

Molecular Properties

Compound NameN'-(2,4-dimethoxyphenyl)-N'-methyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide
PubChem CID23602329
Molecular FormulaC24H26N4O5
Molecular Weight450.50 g/mol
Exact Mass450.19
IUPAC NameN'-(2,4-dimethoxyphenyl)-N'-methyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide
SMILESCOc1ccc(N(C)C(=O)C(=O)Nc2ccc3nc4n(c(=O)c3c2)CCCCC4)c(OC)c1
InChIInChI=1S/C24H26N4O5/c1-27(19-11-9-16(32-2)14-20(19)33-3)24(31)22(29)25-15-8-10-18-17(13-15)23(30)28-12-6-4-5-7-21(28)26-18/h8-11,13-14H,4-7,12H2,1-3H3,(H,25,29)
InChIKeyCQMFBTQRVSKCGY-UHFFFAOYSA-N
XLogP2.74
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-(5-chloro-2-methylphenyl)-N'-methyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide
CID 20873183
4-methoxy-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)benzamide
CID 46261345
3-methoxy-N-(11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-2-yl)benzamide
CID 24747964
1-[(2,5-dimethoxyphenyl)methyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea
CID 4063066
3,4,5-trimethoxy-N-(11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-2-yl)benzamide
CID 46261313
2-methoxy-N-(11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-2-yl)benzamide
CID 24748020
N'-(furan-2-ylmethyl)-N'-methyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide
CID 46261801
N'-(2,4-difluorophenyl)-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide
CID 23602292
N-(2-methoxyethyl)-N'-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)propanediamide
CID 20890280
N-(3-methoxyphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 17496151
2-(2,3-dihydroindol-1-yl)-2-oxo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)acetamide
CID 23602348
2-ethoxy-N-(11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-2-yl)benzamide
CID 46261327

Frequently Asked Questions

What is the IUPAC name of N'-(2,4-dimethoxyphenyl)-N'-methyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide?
The IUPAC name of N'-(2,4-dimethoxyphenyl)-N'-methyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide (CID 23602329) is N'-(2,4-dimethoxyphenyl)-N'-methyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide.
What is the SMILES notation for N'-(2,4-dimethoxyphenyl)-N'-methyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide?
The canonical SMILES for N'-(2,4-dimethoxyphenyl)-N'-methyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide is COc1ccc(N(C)C(=O)C(=O)Nc2ccc3nc4n(c(=O)c3c2)CCCCC4)c(OC)c1.
What is the InChIKey of N'-(2,4-dimethoxyphenyl)-N'-methyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide?
The InChIKey is CQMFBTQRVSKCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5/c1-27(19-11-9-16(32-2)14-20(19)33-3)24(31)22(29)25-15-8-10-18-17(13-15)23(30)28-12-6-4-5-7-21(28)26-18/h8-11,13-14H,4-7,12H2,1-3H3,(H,25,29).
What are the key properties of N'-(2,4-dimethoxyphenyl)-N'-methyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide?
N'-(2,4-dimethoxyphenyl)-N'-methyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide has a molecular weight of 450.50 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,4-dimethoxyphenyl)-N'-methyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide is sourced from PubChem (CID 23602329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).