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

C27H21F2N3O — CID 135131562

IUPAC(6aR,7R,10aS)-2,4-bis(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccccc4F)nc(-c4ccccc4F)c3CC[C@H]12
InChIInChI=1S/C27H21F2N3O/c1-15-20-12-11-19-23(17-7-3-5-9-21(17)28)31-26(18-8-4-6-10-22(18)29)32-25(19)27(20,2)13-16(14-30)24(15)33/h3-10,13,15,20H,11-12H2,1-2H3/t15-,20-,27-/m1/s1
InChIKeyYLKKCMWFHXWXJE-TXKHULRWSA-N
MW441.48 g/mol
LogP5.58
Rot. Bonds2

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

(6aR,7R,10aS)-2,4-bis(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 135131562) has the molecular formula C27H21F2N3O and a molecular weight of 441.48 g/mol. Its IUPAC name is (6aR,7R,10aS)-2,4-bis(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(6aR,7R,10aS)-2,4-bis(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID135131562
Molecular FormulaC27H21F2N3O
Molecular Weight441.48 g/mol
Exact Mass441.17
IUPAC Name(6aR,7R,10aS)-2,4-bis(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccccc4F)nc(-c4ccccc4F)c3CC[C@H]12
InChIInChI=1S/C27H21F2N3O/c1-15-20-12-11-19-23(17-7-3-5-9-21(17)28)31-26(18-8-4-6-10-22(18)29)32-25(19)27(20,2)13-16(14-30)24(15)33/h3-10,13,15,20H,11-12H2,1-2H3/t15-,20-,27-/m1/s1
InChIKeyYLKKCMWFHXWXJE-TXKHULRWSA-N
XLogP5.58
TPSA66.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.48
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aS)-2,4-bis(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aR,7R,10aS)-2,4-bis(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (CID 135131562) is (6aR,7R,10aS)-2,4-bis(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for (6aR,7R,10aS)-2,4-bis(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (6aR,7R,10aS)-2,4-bis(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccccc4F)nc(-c4ccccc4F)c3CC[C@H]12.
What is the InChIKey of (6aR,7R,10aS)-2,4-bis(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is YLKKCMWFHXWXJE-TXKHULRWSA-N. The full InChI is InChI=1S/C27H21F2N3O/c1-15-20-12-11-19-23(17-7-3-5-9-21(17)28)31-26(18-8-4-6-10-22(18)29)32-25(19)27(20,2)13-16(14-30)24(15)33/h3-10,13,15,20H,11-12H2,1-2H3/t15-,20-,27-/m1/s1.
What are the key properties of (6aR,7R,10aS)-2,4-bis(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
(6aR,7R,10aS)-2,4-bis(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 441.48 g/mol, XLogP of 5.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,10aS)-2,4-bis(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 135131562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).