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

C17H19N3O — CID 57384386

IUPAC(6aR,10aS)-2,7,7,10a-tetramethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile
SMILESCc1ncc2c(n1)[C@@]1(C)C=C(C#N)C(=O)C(C)(C)[C@@H]1CC2
InChIInChI=1S/C17H19N3O/c1-10-19-9-11-5-6-13-16(2,3)15(21)12(8-18)7-17(13,4)14(11)20-10/h7,9,13H,5-6H2,1-4H3/t13-,17-/m0/s1
InChIKeyNPLGRLQBGCBHPB-GUYCJALGSA-N
MW281.36 g/mol
LogP2.66
Rot. Bonds

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

(6aR,10aS)-2,7,7,10a-tetramethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile (PubChem CID 57384386) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is (6aR,10aS)-2,7,7,10a-tetramethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(6aR,10aS)-2,7,7,10a-tetramethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile
PubChem CID57384386
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name(6aR,10aS)-2,7,7,10a-tetramethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile
SMILESCc1ncc2c(n1)[C@@]1(C)C=C(C#N)C(=O)C(C)(C)[C@@H]1CC2
InChIInChI=1S/C17H19N3O/c1-10-19-9-11-5-6-13-16(2,3)15(21)12(8-18)7-17(13,4)14(11)20-10/h7,9,13H,5-6H2,1-4H3/t13-,17-/m0/s1
InChIKeyNPLGRLQBGCBHPB-GUYCJALGSA-N
XLogP2.66
TPSA66.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6aR,10aS)-2,7,7,10a-tetramethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aR,10aS)-2,7,7,10a-tetramethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile (CID 57384386) is (6aR,10aS)-2,7,7,10a-tetramethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for (6aR,10aS)-2,7,7,10a-tetramethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (6aR,10aS)-2,7,7,10a-tetramethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile is Cc1ncc2c(n1)[C@@]1(C)C=C(C#N)C(=O)C(C)(C)[C@@H]1CC2.
What is the InChIKey of (6aR,10aS)-2,7,7,10a-tetramethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile?
The InChIKey is NPLGRLQBGCBHPB-GUYCJALGSA-N. The full InChI is InChI=1S/C17H19N3O/c1-10-19-9-11-5-6-13-16(2,3)15(21)12(8-18)7-17(13,4)14(11)20-10/h7,9,13H,5-6H2,1-4H3/t13-,17-/m0/s1.
What are the key properties of (6aR,10aS)-2,7,7,10a-tetramethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile?
(6aR,10aS)-2,7,7,10a-tetramethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile has a molecular weight of 281.36 g/mol, XLogP of 2.66, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aS)-2,7,7,10a-tetramethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 57384386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).