(6aS,7S,10aR)-2,7,10a-trimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile

C16H17N3O — CID 67990374

IUPAC(6aS,7S,10aR)-2,7,10a-trimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESCc1ncc2c(n1)[C@@]1(C)C=C(C#N)C(=O)[C@@H](C)[C@@H]1CC2
InChIInChI=1S/C16H17N3O/c1-9-13-5-4-11-8-18-10(2)19-15(11)16(13,3)6-12(7-17)14(9)20/h6,8-9,13H,4-5H2,1-3H3/t9-,13-,16-/m0/s1
InChIKeyJAZYMAIUWXWJGQ-LUFJJVMOSA-N
MW267.33 g/mol
LogP2.27
Rot. Bonds

About (6aS,7S,10aR)-2,7,10a-trimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile

(6aS,7S,10aR)-2,7,10a-trimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 67990374) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is (6aS,7S,10aR)-2,7,10a-trimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(6aS,7S,10aR)-2,7,10a-trimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID67990374
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name(6aS,7S,10aR)-2,7,10a-trimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESCc1ncc2c(n1)[C@@]1(C)C=C(C#N)C(=O)[C@@H](C)[C@@H]1CC2
InChIInChI=1S/C16H17N3O/c1-9-13-5-4-11-8-18-10(2)19-15(11)16(13,3)6-12(7-17)14(9)20/h6,8-9,13H,4-5H2,1-3H3/t9-,13-,16-/m0/s1
InChIKeyJAZYMAIUWXWJGQ-LUFJJVMOSA-N
XLogP2.27
TPSA66.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6aS,7S,10aR)-2,7,10a-trimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aS,7S,10aR)-2,7,10a-trimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (CID 67990374) is (6aS,7S,10aR)-2,7,10a-trimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for (6aS,7S,10aR)-2,7,10a-trimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (6aS,7S,10aR)-2,7,10a-trimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is Cc1ncc2c(n1)[C@@]1(C)C=C(C#N)C(=O)[C@@H](C)[C@@H]1CC2.
What is the InChIKey of (6aS,7S,10aR)-2,7,10a-trimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is JAZYMAIUWXWJGQ-LUFJJVMOSA-N. The full InChI is InChI=1S/C16H17N3O/c1-9-13-5-4-11-8-18-10(2)19-15(11)16(13,3)6-12(7-17)14(9)20/h6,8-9,13H,4-5H2,1-3H3/t9-,13-,16-/m0/s1.
What are the key properties of (6aS,7S,10aR)-2,7,10a-trimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
(6aS,7S,10aR)-2,7,10a-trimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 267.33 g/mol, XLogP of 2.27, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,7S,10aR)-2,7,10a-trimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 67990374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).