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

C28H25FN4O3S — CID 135131833

IUPAC(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-[2-(methylsulfonylmethyl)-4-pyridinyl]-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(CS(C)(=O)=O)c4)nc(-c4ccccc4F)c3CC[C@H]12
InChIInChI=1S/C28H25FN4O3S/c1-16-22-9-8-21-24(20-6-4-5-7-23(20)29)32-27(17-10-11-31-19(12-17)15-37(3,35)36)33-26(21)28(22,2)13-18(14-30)25(16)34/h4-7,10-13,16,22H,8-9,15H2,1-3H3/t16-,22-,28-/m1/s1
InChIKeyBGFSNNKTRZIPKK-ZCRVEVSISA-N
MW516.60 g/mol
LogP4.38
Rot. Bonds4

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

(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-[2-(methylsulfonylmethyl)-4-pyridinyl]-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 135131833) has the molecular formula C28H25FN4O3S and a molecular weight of 516.60 g/mol. Its IUPAC name is (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-[2-(methylsulfonylmethyl)-4-pyridinyl]-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-[2-(methylsulfonylmethyl)-4-pyridinyl]-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID135131833
Molecular FormulaC28H25FN4O3S
Molecular Weight516.60 g/mol
Exact Mass516.16
IUPAC Name(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-[2-(methylsulfonylmethyl)-4-pyridinyl]-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(CS(C)(=O)=O)c4)nc(-c4ccccc4F)c3CC[C@H]12
InChIInChI=1S/C28H25FN4O3S/c1-16-22-9-8-21-24(20-6-4-5-7-23(20)29)32-27(17-10-11-31-19(12-17)15-37(3,35)36)33-26(21)28(22,2)13-18(14-30)25(16)34/h4-7,10-13,16,22H,8-9,15H2,1-3H3/t16-,22-,28-/m1/s1
InChIKeyBGFSNNKTRZIPKK-ZCRVEVSISA-N
XLogP4.38
TPSA113.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-[2-(methylsulfonylmethyl)-4-pyridinyl]-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)-4-(2-fluorophenyl)-7,10a-dimethyl-2-[2-(methylsulfonylmethyl)-4-pyridinyl]-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-[2-(methylsulfonylmethyl)-4-pyridinyl]-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (CID 135131833) is (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-[2-(methylsulfonylmethyl)-4-pyridinyl]-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-[2-(methylsulfonylmethyl)-4-pyridinyl]-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-[2-(methylsulfonylmethyl)-4-pyridinyl]-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(CS(C)(=O)=O)c4)nc(-c4ccccc4F)c3CC[C@H]12.
What is the InChIKey of (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-[2-(methylsulfonylmethyl)-4-pyridinyl]-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is BGFSNNKTRZIPKK-ZCRVEVSISA-N. The full InChI is InChI=1S/C28H25FN4O3S/c1-16-22-9-8-21-24(20-6-4-5-7-23(20)29)32-27(17-10-11-31-19(12-17)15-37(3,35)36)33-26(21)28(22,2)13-18(14-30)25(16)34/h4-7,10-13,16,22H,8-9,15H2,1-3H3/t16-,22-,28-/m1/s1.
What are the key properties of (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-[2-(methylsulfonylmethyl)-4-pyridinyl]-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-[2-(methylsulfonylmethyl)-4-pyridinyl]-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 516.60 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-[2-(methylsulfonylmethyl)-4-pyridinyl]-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 135131833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).