2-(2-chlorophenyl)-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile

C22H20ClN3O — CID 77393232

IUPAC2-(2-chlorophenyl)-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=CC2(C)c3nc(-c4ccccc4Cl)ncc3CCC12
InChIInChI=1S/C22H20ClN3O/c1-21(2)17-9-8-13-12-25-20(15-6-4-5-7-16(15)23)26-18(13)22(17,3)10-14(11-24)19(21)27/h4-7,10,12,17H,8-9H2,1-3H3
InChIKeyQDWZCECIFIQMAP-UHFFFAOYSA-N
MW377.88 g/mol
LogP4.68
Rot. Bonds1

About 2-(2-chlorophenyl)-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile

2-(2-chlorophenyl)-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile (PubChem CID 77393232) has the molecular formula C22H20ClN3O and a molecular weight of 377.88 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name2-(2-chlorophenyl)-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile
PubChem CID77393232
Molecular FormulaC22H20ClN3O
Molecular Weight377.88 g/mol
Exact Mass377.13
IUPAC Name2-(2-chlorophenyl)-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=CC2(C)c3nc(-c4ccccc4Cl)ncc3CCC12
InChIInChI=1S/C22H20ClN3O/c1-21(2)17-9-8-13-12-25-20(15-6-4-5-7-16(15)23)26-18(13)22(17,3)10-14(11-24)19(21)27/h4-7,10,12,17H,8-9H2,1-3H3
InChIKeyQDWZCECIFIQMAP-UHFFFAOYSA-N
XLogP4.68
TPSA66.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.88
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(2-chlorophenyl)-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile with MolForge

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Related Compounds

IDH1 Inhibitor 2
CID 118290999
(6aR,7R,10aS)-4-(4-fluorophenyl)-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131200
(6aR,7R,10aS)-4-benzyl-7,10a-dimethyl-8-oxo-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131555
(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-methyl-8-oxo-10a-propyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131618
(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-10a-methyl-8-oxo-7-prop-2-enyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131792
(6aR,7R,10aR)-7,10a-dimethyl-8-oxo-4-phenyl-2-pyridin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131916
(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-2,4-dipyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131939
(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-pyridin-3-yl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131962
(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135132052
(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-methyl-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 142378233
(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-10a-methyl-8-oxo-7-propyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 146502798
(6aR,7R,10aS)-2-[2-(fluoromethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 146502849

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile?
The IUPAC name of 2-(2-chlorophenyl)-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile (CID 77393232) is 2-(2-chlorophenyl)-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for 2-(2-chlorophenyl)-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for 2-(2-chlorophenyl)-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile is CC1(C)C(=O)C(C#N)=CC2(C)c3nc(-c4ccccc4Cl)ncc3CCC12.
What is the InChIKey of 2-(2-chlorophenyl)-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile?
The InChIKey is QDWZCECIFIQMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O/c1-21(2)17-9-8-13-12-25-20(15-6-4-5-7-16(15)23)26-18(13)22(17,3)10-14(11-24)19(21)27/h4-7,10,12,17H,8-9H2,1-3H3.
What are the key properties of 2-(2-chlorophenyl)-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile?
2-(2-chlorophenyl)-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile has a molecular weight of 377.88 g/mol, XLogP of 4.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 77393232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).