4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-one

C14H18N2O — CID 76845400

IUPAC4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-one
SMILESO=C1NC2CCCCC2C(c2ccccc2)N1
InChIInChI=1S/C14H18N2O/c17-14-15-12-9-5-4-8-11(12)13(16-14)10-6-2-1-3-7-10/h1-3,6-7,11-13H,4-5,8-9H2,(H2,15,16,17)
InChIKeyIYGIWPPZOISUSU-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.60
Rot. Bonds1

About 4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-one

4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-one (PubChem CID 76845400) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-one.

Molecular Properties

Compound Name4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-one
PubChem CID76845400
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-one
SMILESO=C1NC2CCCCC2C(c2ccccc2)N1
InChIInChI=1S/C14H18N2O/c17-14-15-12-9-5-4-8-11(12)13(16-14)10-6-2-1-3-7-10/h1-3,6-7,11-13H,4-5,8-9H2,(H2,15,16,17)
InChIKeyIYGIWPPZOISUSU-UHFFFAOYSA-N
XLogP2.60
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

(4S,4aR,8aR)-4-phenyl-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-2-one
CID 100857230
4-phenyl-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydropyridazino[4,5-b]indol-1-one
CID 73198397
2-oxo-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoline-3-carbonitrile
CID 78088885
3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one
CID 76844693
9,10-diphenyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene
CID 140505234
benzyl 2-(2-oxo-1,3,3a,4,5,6,7,7a-octahydroindol-3-yl)acetate
CID 70455479
(3R,3aR,7aS)-3-phenyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 13148720
(1R,5R,6S)-6-phenyl-2,4-diazabicyclo[3.2.1]octan-3-one
CID 11735828
(5S)-4,5-diphenyl-9,18-di(propan-2-yl)-1,3,6,8,11,16-hexazacyclooctadecane-2,7,10,17-tetrone
CID 177436992
3-[(E)-3-cyclopropylprop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
CID 162370146
(3R,6S)-3,6-diphenylpiperazine-2,5-dione
CID 11323083
2-phenylpiperidin-3-ol
CID 18782643

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-one?
The IUPAC name of 4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-one (CID 76845400) is 4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-one.
What is the SMILES notation for 4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-one?
The canonical SMILES for 4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-one is O=C1NC2CCCCC2C(c2ccccc2)N1.
What is the InChIKey of 4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-one?
The InChIKey is IYGIWPPZOISUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c17-14-15-12-9-5-4-8-11(12)13(16-14)10-6-2-1-3-7-10/h1-3,6-7,11-13H,4-5,8-9H2,(H2,15,16,17).
What are the key properties of 4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-one?
4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-one has a molecular weight of 230.31 g/mol, XLogP of 2.60, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-one is sourced from PubChem (CID 76845400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).