(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-2,4-diphenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile

C27H23N3O — CID 142378092

IUPAC(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-2,4-diphenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccccc4)nc(-c4ccccc4)c3CC[C@H]12
InChIInChI=1S/C27H23N3O/c1-17-22-14-13-21-23(18-9-5-3-6-10-18)29-26(19-11-7-4-8-12-19)30-25(21)27(22,2)15-20(16-28)24(17)31/h3-12,15,17,22H,13-14H2,1-2H3/t17-,22-,27-/m1/s1
InChIKeyXGSLTLQXTNQUOK-UKPISFLSSA-N
MW405.50 g/mol
LogP5.30
Rot. Bonds2

About (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-2,4-diphenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile

(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-2,4-diphenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 142378092) has the molecular formula C27H23N3O and a molecular weight of 405.50 g/mol. Its IUPAC name is (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-2,4-diphenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-2,4-diphenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID142378092
Molecular FormulaC27H23N3O
Molecular Weight405.50 g/mol
Exact Mass405.18
IUPAC Name(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-2,4-diphenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccccc4)nc(-c4ccccc4)c3CC[C@H]12
InChIInChI=1S/C27H23N3O/c1-17-22-14-13-21-23(18-9-5-3-6-10-18)29-26(19-11-7-4-8-12-19)30-25(21)27(22,2)15-20(16-28)24(17)31/h3-12,15,17,22H,13-14H2,1-2H3/t17-,22-,27-/m1/s1
InChIKeyXGSLTLQXTNQUOK-UKPISFLSSA-N
XLogP5.30
TPSA66.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.50
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-2,4-diphenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-2,4-diphenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (CID 142378092) is (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-2,4-diphenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-2,4-diphenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-2,4-diphenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccccc4)nc(-c4ccccc4)c3CC[C@H]12.
What is the InChIKey of (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-2,4-diphenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is XGSLTLQXTNQUOK-UKPISFLSSA-N. The full InChI is InChI=1S/C27H23N3O/c1-17-22-14-13-21-23(18-9-5-3-6-10-18)29-26(19-11-7-4-8-12-19)30-25(21)27(22,2)15-20(16-28)24(17)31/h3-12,15,17,22H,13-14H2,1-2H3/t17-,22-,27-/m1/s1.
What are the key properties of (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-2,4-diphenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-2,4-diphenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 405.50 g/mol, XLogP of 5.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-2,4-diphenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 142378092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).