(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-[6-(2-methylsulfonylethyl)-3-pyridinyl]-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile

C29H27FN4O3S — CID 135131737

IUPAC(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-[6-(2-methylsulfonylethyl)-3-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(-c4ccc(CCS(C)(=O)=O)nc4)nc(-c4ccccc4F)c3CC[C@H]12
InChIInChI=1S/C29H27FN4O3S/c1-17-23-11-10-22-25(21-6-4-5-7-24(21)30)33-28(18-8-9-20(32-16-18)12-13-38(3,36)37)34-27(22)29(23,2)14-19(15-31)26(17)35/h4-9,14,16-17,23H,10-13H2,1-3H3/t17-,23-,29-/m1/s1
InChIKeyXHRVTWGOSPWJKS-QZZDXIJXSA-N
MW530.63 g/mol
LogP4.42
Rot. Bonds5

About (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-[6-(2-methylsulfonylethyl)-3-pyridinyl]-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile

(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-[6-(2-methylsulfonylethyl)-3-pyridinyl]-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 135131737) has the molecular formula C29H27FN4O3S and a molecular weight of 530.63 g/mol. Its IUPAC name is (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-[6-(2-methylsulfonylethyl)-3-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-[6-(2-methylsulfonylethyl)-3-pyridinyl]-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID135131737
Molecular FormulaC29H27FN4O3S
Molecular Weight530.63 g/mol
Exact Mass530.18
IUPAC Name(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-[6-(2-methylsulfonylethyl)-3-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(-c4ccc(CCS(C)(=O)=O)nc4)nc(-c4ccccc4F)c3CC[C@H]12
InChIInChI=1S/C29H27FN4O3S/c1-17-23-11-10-22-25(21-6-4-5-7-24(21)30)33-28(18-8-9-20(32-16-18)12-13-38(3,36)37)34-27(22)29(23,2)14-19(15-31)26(17)35/h4-9,14,16-17,23H,10-13H2,1-3H3/t17-,23-,29-/m1/s1
InChIKeyXHRVTWGOSPWJKS-QZZDXIJXSA-N
XLogP4.42
TPSA113.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.63
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-[6-(2-methylsulfonylethyl)-3-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-[6-(2-methylsulfonylethyl)-3-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-[6-(2-methylsulfonylethyl)-3-pyridinyl]-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (CID 135131737) is (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-[6-(2-methylsulfonylethyl)-3-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-[6-(2-methylsulfonylethyl)-3-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-[6-(2-methylsulfonylethyl)-3-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(-c4ccc(CCS(C)(=O)=O)nc4)nc(-c4ccccc4F)c3CC[C@H]12.
What is the InChIKey of (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-[6-(2-methylsulfonylethyl)-3-pyridinyl]-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is XHRVTWGOSPWJKS-QZZDXIJXSA-N. The full InChI is InChI=1S/C29H27FN4O3S/c1-17-23-11-10-22-25(21-6-4-5-7-24(21)30)33-28(18-8-9-20(32-16-18)12-13-38(3,36)37)34-27(22)29(23,2)14-19(15-31)26(17)35/h4-9,14,16-17,23H,10-13H2,1-3H3/t17-,23-,29-/m1/s1.
What are the key properties of (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-[6-(2-methylsulfonylethyl)-3-pyridinyl]-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-[6-(2-methylsulfonylethyl)-3-pyridinyl]-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 530.63 g/mol, XLogP of 4.42, 5 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-[6-(2-methylsulfonylethyl)-3-pyridinyl]-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 135131737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).