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

C21H22N4O4 — CID 46261801

IUPACN'-(furan-2-ylmethyl)-N'-methyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide
SMILESCN(Cc1ccco1)C(=O)C(=O)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3
InChIInChI=1S/C21H22N4O4/c1-24(13-15-6-5-11-29-15)21(28)19(26)22-14-8-9-17-16(12-14)20(27)25-10-4-2-3-7-18(25)23-17/h5-6,8-9,11-12H,2-4,7,10,13H2,1H3,(H,22,26)
InChIKeyZPKMSHNNNJHHLN-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.31
Rot. Bonds3

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

N'-(furan-2-ylmethyl)-N'-methyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide (PubChem CID 46261801) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is N'-(furan-2-ylmethyl)-N'-methyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide.

Molecular Properties

Compound NameN'-(furan-2-ylmethyl)-N'-methyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide
PubChem CID46261801
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC NameN'-(furan-2-ylmethyl)-N'-methyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide
SMILESCN(Cc1ccco1)C(=O)C(=O)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3
InChIInChI=1S/C21H22N4O4/c1-24(13-15-6-5-11-29-15)21(28)19(26)22-14-8-9-17-16(12-14)20(27)25-10-4-2-3-7-18(25)23-17/h5-6,8-9,11-12H,2-4,7,10,13H2,1H3,(H,22,26)
InChIKeyZPKMSHNNNJHHLN-UHFFFAOYSA-N
XLogP2.31
TPSA97.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(furan-2-yl)-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)prop-2-enamide
CID 6309876
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
N'-(2,4-difluorophenyl)-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide
CID 23602292
5-bromo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)furan-2-carboxamide
CID 4259168
N-[4-(furan-2-ylmethylcarbamoylamino)phenyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 35338389
N-(2-methoxyethyl)-N'-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)propanediamide
CID 20890280
2-methoxy-N-(11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-2-yl)benzamide
CID 24748020
3-methoxy-N-(11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-2-yl)benzamide
CID 24747964
2-ethoxy-N-(11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-2-yl)benzamide
CID 46261327
3,4,5-trimethoxy-N-(11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-2-yl)benzamide
CID 46261313
N-(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-7-yl)octanamide
CID 43072188
2-chloro-4-fluoro-N-(11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-2-yl)benzamide
CID 46261315

Frequently Asked Questions

What is the IUPAC name of N'-(furan-2-ylmethyl)-N'-methyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide?
The IUPAC name of 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) is N'-(furan-2-ylmethyl)-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'-(furan-2-ylmethyl)-N'-methyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide?
The canonical SMILES for N'-(furan-2-ylmethyl)-N'-methyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide is CN(Cc1ccco1)C(=O)C(=O)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3.
What is the InChIKey of N'-(furan-2-ylmethyl)-N'-methyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide?
The InChIKey is ZPKMSHNNNJHHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-24(13-15-6-5-11-29-15)21(28)19(26)22-14-8-9-17-16(12-14)20(27)25-10-4-2-3-7-18(25)23-17/h5-6,8-9,11-12H,2-4,7,10,13H2,1H3,(H,22,26).
What are the key properties of N'-(furan-2-ylmethyl)-N'-methyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide?
N'-(furan-2-ylmethyl)-N'-methyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide has a molecular weight of 394.43 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(furan-2-ylmethyl)-N'-methyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide is sourced from PubChem (CID 46261801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).