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

C27H22F2N4O — CID 146502849

IUPAC(6aR,7R,10aS)-2-[2-(fluoromethyl)-4-pyridinyl]-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(-c4ccnc(CF)c4)nc(-c4ccccc4F)c3CC[C@H]12
InChIInChI=1S/C27H22F2N4O/c1-15-21-8-7-20-23(19-5-3-4-6-22(19)29)32-26(16-9-10-31-18(11-16)13-28)33-25(20)27(21,2)12-17(14-30)24(15)34/h3-6,9-12,15,21H,7-8,13H2,1-2H3/t15-,21-,27-/m1/s1
InChIKeyVNOZLDIRUBEPCM-GDRILBJZSA-N
MW456.50 g/mol
LogP5.30
Rot. Bonds3

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

(6aR,7R,10aS)-2-[2-(fluoromethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 146502849) has the molecular formula C27H22F2N4O and a molecular weight of 456.50 g/mol. Its IUPAC name is (6aR,7R,10aS)-2-[2-(fluoromethyl)-4-pyridinyl]-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)-4-pyridinyl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID146502849
Molecular FormulaC27H22F2N4O
Molecular Weight456.50 g/mol
Exact Mass456.18
IUPAC Name(6aR,7R,10aS)-2-[2-(fluoromethyl)-4-pyridinyl]-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(-c4ccnc(CF)c4)nc(-c4ccccc4F)c3CC[C@H]12
InChIInChI=1S/C27H22F2N4O/c1-15-21-8-7-20-23(19-5-3-4-6-22(19)29)32-26(16-9-10-31-18(11-16)13-28)33-25(20)27(21,2)12-17(14-30)24(15)34/h3-6,9-12,15,21H,7-8,13H2,1-2H3/t15-,21-,27-/m1/s1
InChIKeyVNOZLDIRUBEPCM-GDRILBJZSA-N
XLogP5.30
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.50
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6aR,7R,10aS)-2-[2-(fluoromethyl)-4-pyridinyl]-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)-4-pyridinyl]-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)-4-pyridinyl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (CID 146502849) is (6aR,7R,10aS)-2-[2-(fluoromethyl)-4-pyridinyl]-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)-4-pyridinyl]-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)-4-pyridinyl]-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(-c4ccnc(CF)c4)nc(-c4ccccc4F)c3CC[C@H]12.
What is the InChIKey of (6aR,7R,10aS)-2-[2-(fluoromethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is VNOZLDIRUBEPCM-GDRILBJZSA-N. The full InChI is InChI=1S/C27H22F2N4O/c1-15-21-8-7-20-23(19-5-3-4-6-22(19)29)32-26(16-9-10-31-18(11-16)13-28)33-25(20)27(21,2)12-17(14-30)24(15)34/h3-6,9-12,15,21H,7-8,13H2,1-2H3/t15-,21-,27-/m1/s1.
What are the key properties of (6aR,7R,10aS)-2-[2-(fluoromethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
(6aR,7R,10aS)-2-[2-(fluoromethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 456.50 g/mol, XLogP of 5.30, 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)-4-pyridinyl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 146502849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).