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

C19H23N3O — CID 67990373

IUPAC(6aR,10aS)-7,7,10a-trimethyl-8-oxo-2-propan-2-yl-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile
SMILESCC(C)c1ncc2c(n1)[C@@]1(C)C=C(C#N)C(=O)C(C)(C)[C@@H]1CC2
InChIInChI=1S/C19H23N3O/c1-11(2)17-21-10-12-6-7-14-18(3,4)16(23)13(9-20)8-19(14,5)15(12)22-17/h8,10-11,14H,6-7H2,1-5H3/t14-,19-/m0/s1
InChIKeyBQEQOJBHMLVDDC-LIRRHRJNSA-N
MW309.41 g/mol
LogP3.48
Rot. Bonds1

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

(6aR,10aS)-7,7,10a-trimethyl-8-oxo-2-propan-2-yl-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile (PubChem CID 67990373) has the molecular formula C19H23N3O and a molecular weight of 309.41 g/mol. Its IUPAC name is (6aR,10aS)-7,7,10a-trimethyl-8-oxo-2-propan-2-yl-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(6aR,10aS)-7,7,10a-trimethyl-8-oxo-2-propan-2-yl-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile
PubChem CID67990373
Molecular FormulaC19H23N3O
Molecular Weight309.41 g/mol
Exact Mass309.18
IUPAC Name(6aR,10aS)-7,7,10a-trimethyl-8-oxo-2-propan-2-yl-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile
SMILESCC(C)c1ncc2c(n1)[C@@]1(C)C=C(C#N)C(=O)C(C)(C)[C@@H]1CC2
InChIInChI=1S/C19H23N3O/c1-11(2)17-21-10-12-6-7-14-18(3,4)16(23)13(9-20)8-19(14,5)15(12)22-17/h8,10-11,14H,6-7H2,1-5H3/t14-,19-/m0/s1
InChIKeyBQEQOJBHMLVDDC-LIRRHRJNSA-N
XLogP3.48
TPSA66.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6aR,10aS)-7,7,10a-trimethyl-8-oxo-2-propan-2-yl-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aR,10aS)-7,7,10a-trimethyl-8-oxo-2-propan-2-yl-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile (CID 67990373) is (6aR,10aS)-7,7,10a-trimethyl-8-oxo-2-propan-2-yl-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for (6aR,10aS)-7,7,10a-trimethyl-8-oxo-2-propan-2-yl-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (6aR,10aS)-7,7,10a-trimethyl-8-oxo-2-propan-2-yl-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile is CC(C)c1ncc2c(n1)[C@@]1(C)C=C(C#N)C(=O)C(C)(C)[C@@H]1CC2.
What is the InChIKey of (6aR,10aS)-7,7,10a-trimethyl-8-oxo-2-propan-2-yl-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile?
The InChIKey is BQEQOJBHMLVDDC-LIRRHRJNSA-N. The full InChI is InChI=1S/C19H23N3O/c1-11(2)17-21-10-12-6-7-14-18(3,4)16(23)13(9-20)8-19(14,5)15(12)22-17/h8,10-11,14H,6-7H2,1-5H3/t14-,19-/m0/s1.
What are the key properties of (6aR,10aS)-7,7,10a-trimethyl-8-oxo-2-propan-2-yl-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile?
(6aR,10aS)-7,7,10a-trimethyl-8-oxo-2-propan-2-yl-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile has a molecular weight of 309.41 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aS)-7,7,10a-trimethyl-8-oxo-2-propan-2-yl-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 67990373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).