12-oxo-N-pyridin-2-yl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide

C19H18N4O2 — CID 25163704

IUPAC12-oxo-N-pyridin-2-yl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
SMILESO=C(Nc1ccccn1)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIInChI=1S/C19H18N4O2/c24-18(22-16-6-3-4-10-20-16)13-8-9-14-15(12-13)21-17-7-2-1-5-11-23(17)19(14)25/h3-4,6,8-10,12H,1-2,5,7,11H2,(H,20,22,24)
InChIKeyLAXFQIBGWYLMMT-UHFFFAOYSA-N
MW334.38 g/mol
LogP2.77
Rot. Bonds2

About 12-oxo-N-pyridin-2-yl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide

12-oxo-N-pyridin-2-yl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide (PubChem CID 25163704) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is 12-oxo-N-pyridin-2-yl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide.

Molecular Properties

Compound Name12-oxo-N-pyridin-2-yl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
PubChem CID25163704
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC Name12-oxo-N-pyridin-2-yl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
SMILESO=C(Nc1ccccn1)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIInChI=1S/C19H18N4O2/c24-18(22-16-6-3-4-10-20-16)13-8-9-14-15(12-13)21-17-7-2-1-5-11-23(17)19(14)25/h3-4,6,8-10,12H,1-2,5,7,11H2,(H,20,22,24)
InChIKeyLAXFQIBGWYLMMT-UHFFFAOYSA-N
XLogP2.77
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 12-oxo-N-pyridin-2-yl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The IUPAC name of 12-oxo-N-pyridin-2-yl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide (CID 25163704) is 12-oxo-N-pyridin-2-yl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide.
What is the SMILES notation for 12-oxo-N-pyridin-2-yl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The canonical SMILES for 12-oxo-N-pyridin-2-yl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide is O=C(Nc1ccccn1)c1ccc2c(=O)n3c(nc2c1)CCCCC3.
What is the InChIKey of 12-oxo-N-pyridin-2-yl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The InChIKey is LAXFQIBGWYLMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2/c24-18(22-16-6-3-4-10-20-16)13-8-9-14-15(12-13)21-17-7-2-1-5-11-23(17)19(14)25/h3-4,6,8-10,12H,1-2,5,7,11H2,(H,20,22,24).
What are the key properties of 12-oxo-N-pyridin-2-yl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
12-oxo-N-pyridin-2-yl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide has a molecular weight of 334.38 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-oxo-N-pyridin-2-yl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 25163704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).