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

C31H24F2N4O — CID 135131751

IUPAC(6aR,7R,10aS)-2-[2-(fluoromethyl)quinolin-4-yl]-4-(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(-c4cc(CF)nc5ccccc45)nc(-c4ccccc4F)c3CC[C@H]12
InChIInChI=1S/C31H24F2N4O/c1-17-24-12-11-22-27(21-8-3-5-9-25(21)33)36-30(37-29(22)31(24,2)14-18(16-34)28(17)38)23-13-19(15-32)35-26-10-6-4-7-20(23)26/h3-10,13-14,17,24H,11-12,15H2,1-2H3/t17-,24-,31-/m1/s1
InChIKeyZNZCNWICGPHWDV-HXIGGIJRSA-N
MW506.56 g/mol
LogP6.46
Rot. Bonds3

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

(6aR,7R,10aS)-2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 135131751) has the molecular formula C31H24F2N4O and a molecular weight of 506.56 g/mol. Its IUPAC name is (6aR,7R,10aS)-2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(6aR,7R,10aS)-2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID135131751
Molecular FormulaC31H24F2N4O
Molecular Weight506.56 g/mol
Exact Mass506.19
IUPAC Name(6aR,7R,10aS)-2-[2-(fluoromethyl)quinolin-4-yl]-4-(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(-c4cc(CF)nc5ccccc45)nc(-c4ccccc4F)c3CC[C@H]12
InChIInChI=1S/C31H24F2N4O/c1-17-24-12-11-22-27(21-8-3-5-9-25(21)33)36-30(37-29(22)31(24,2)14-18(16-34)28(17)38)23-13-19(15-32)35-26-10-6-4-7-20(23)26/h3-10,13-14,17,24H,11-12,15H2,1-2H3/t17-,24-,31-/m1/s1
InChIKeyZNZCNWICGPHWDV-HXIGGIJRSA-N
XLogP6.46
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.56
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6aR,7R,10aS)-2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aS)-2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aR,7R,10aS)-2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (CID 135131751) is (6aR,7R,10aS)-2-[2-(fluoromethyl)quinolin-4-yl]-4-(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-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (6aR,7R,10aS)-2-[2-(fluoromethyl)quinolin-4-yl]-4-(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(-c4cc(CF)nc5ccccc45)nc(-c4ccccc4F)c3CC[C@H]12.
What is the InChIKey of (6aR,7R,10aS)-2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is ZNZCNWICGPHWDV-HXIGGIJRSA-N. The full InChI is InChI=1S/C31H24F2N4O/c1-17-24-12-11-22-27(21-8-3-5-9-25(21)33)36-30(37-29(22)31(24,2)14-18(16-34)28(17)38)23-13-19(15-32)35-26-10-6-4-7-20(23)26/h3-10,13-14,17,24H,11-12,15H2,1-2H3/t17-,24-,31-/m1/s1.
What are the key properties of (6aR,7R,10aS)-2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
(6aR,7R,10aS)-2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 506.56 g/mol, XLogP of 6.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,10aS)-2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 135131751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).