5-bromo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)furan-2-carboxamide

C18H16BrN3O3 — CID 4259168

IUPAC5-bromo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)furan-2-carboxamide
SMILESO=C(Nc1ccc2nc3n(c(=O)c2c1)CCCCC3)c1ccc(Br)o1
InChIInChI=1S/C18H16BrN3O3/c19-15-8-7-14(25-15)17(23)20-11-5-6-13-12(10-11)18(24)22-9-3-1-2-4-16(22)21-13/h5-8,10H,1-4,9H2,(H,20,23)
InChIKeyHUJIQORVUHSCQG-UHFFFAOYSA-N
MW402.25 g/mol
LogP3.73
Rot. Bonds2

About 5-bromo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)furan-2-carboxamide

5-bromo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)furan-2-carboxamide (PubChem CID 4259168) has the molecular formula C18H16BrN3O3 and a molecular weight of 402.25 g/mol. Its IUPAC name is 5-bromo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)furan-2-carboxamide
PubChem CID4259168
Molecular FormulaC18H16BrN3O3
Molecular Weight402.25 g/mol
Exact Mass401.04
IUPAC Name5-bromo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)furan-2-carboxamide
SMILESO=C(Nc1ccc2nc3n(c(=O)c2c1)CCCCC3)c1ccc(Br)o1
InChIInChI=1S/C18H16BrN3O3/c19-15-8-7-14(25-15)17(23)20-11-5-6-13-12(10-11)18(24)22-9-3-1-2-4-16(22)21-13/h5-8,10H,1-4,9H2,(H,20,23)
InChIKeyHUJIQORVUHSCQG-UHFFFAOYSA-N
XLogP3.73
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.25
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-bromo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)furan-2-carboxamide with MolForge

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Related Compounds

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
5-bromo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]furan-2-carboxamide
CID 2391603
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
2-chloro-N-(11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-2-yl)pyridine-3-carboxamide
CID 24791419
2-chloro-4-fluoro-N-(11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-2-yl)benzamide
CID 46261315
N-(2-methoxyethyl)-N'-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)propanediamide
CID 20890280
(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'-(2,4-difluorophenyl)-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide
CID 23602292
1-[(4-chlorophenyl)methyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea
CID 46257719
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 5-bromo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)furan-2-carboxamide?
The IUPAC name of 5-bromo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)furan-2-carboxamide (CID 4259168) is 5-bromo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)furan-2-carboxamide is O=C(Nc1ccc2nc3n(c(=O)c2c1)CCCCC3)c1ccc(Br)o1.
What is the InChIKey of 5-bromo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)furan-2-carboxamide?
The InChIKey is HUJIQORVUHSCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O3/c19-15-8-7-14(25-15)17(23)20-11-5-6-13-12(10-11)18(24)22-9-3-1-2-4-16(22)21-13/h5-8,10H,1-4,9H2,(H,20,23).
What are the key properties of 5-bromo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)furan-2-carboxamide?
5-bromo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)furan-2-carboxamide has a molecular weight of 402.25 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)furan-2-carboxamide is sourced from PubChem (CID 4259168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).