(6aR,7R,10aR)-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-2-[6-(2-methylsulfonylethyl)-3-pyridinyl]-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile

C29H29FN4O3S — CID 135131785

IUPAC(6aR,7R,10aR)-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-2-[6-(2-methylsulfonylethyl)-3-pyridinyl]-6,6a,7,10-tetrahydro-5H-benzo[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/C29H29FN4O3S/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/h4-9,16-17,23,35H,10-14H2,1-3H3/t17-,23-,29-/m1/s1
InChIKeyBBZZFICTDQSHMR-QZZDXIJXSA-N
MW532.64 g/mol
LogP5.13
Rot. Bonds5

About (6aR,7R,10aR)-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-2-[6-(2-methylsulfonylethyl)-3-pyridinyl]-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile

(6aR,7R,10aR)-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-2-[6-(2-methylsulfonylethyl)-3-pyridinyl]-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile (PubChem CID 135131785) has the molecular formula C29H29FN4O3S and a molecular weight of 532.64 g/mol. Its IUPAC name is (6aR,7R,10aR)-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-2-[6-(2-methylsulfonylethyl)-3-pyridinyl]-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(6aR,7R,10aR)-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-2-[6-(2-methylsulfonylethyl)-3-pyridinyl]-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile
PubChem CID135131785
Molecular FormulaC29H29FN4O3S
Molecular Weight532.64 g/mol
Exact Mass532.19
IUPAC Name(6aR,7R,10aR)-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-2-[6-(2-methylsulfonylethyl)-3-pyridinyl]-6,6a,7,10-tetrahydro-5H-benzo[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/C29H29FN4O3S/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/h4-9,16-17,23,35H,10-14H2,1-3H3/t17-,23-,29-/m1/s1
InChIKeyBBZZFICTDQSHMR-QZZDXIJXSA-N
XLogP5.13
TPSA116.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.64
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (6aR,7R,10aR)-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-2-[6-(2-methylsulfonylethyl)-3-pyridinyl]-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aR)-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-2-[6-(2-methylsulfonylethyl)-3-pyridinyl]-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aR,7R,10aR)-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-2-[6-(2-methylsulfonylethyl)-3-pyridinyl]-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile (CID 135131785) is (6aR,7R,10aR)-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-2-[6-(2-methylsulfonylethyl)-3-pyridinyl]-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for (6aR,7R,10aR)-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-2-[6-(2-methylsulfonylethyl)-3-pyridinyl]-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (6aR,7R,10aR)-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-2-[6-(2-methylsulfonylethyl)-3-pyridinyl]-6,6a,7,10-tetrahydro-5H-benzo[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,10aR)-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-2-[6-(2-methylsulfonylethyl)-3-pyridinyl]-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile?
The InChIKey is BBZZFICTDQSHMR-QZZDXIJXSA-N. The full InChI is InChI=1S/C29H29FN4O3S/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/h4-9,16-17,23,35H,10-14H2,1-3H3/t17-,23-,29-/m1/s1.
What are the key properties of (6aR,7R,10aR)-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-2-[6-(2-methylsulfonylethyl)-3-pyridinyl]-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile?
(6aR,7R,10aR)-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-2-[6-(2-methylsulfonylethyl)-3-pyridinyl]-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile has a molecular weight of 532.64 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,10aR)-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-2-[6-(2-methylsulfonylethyl)-3-pyridinyl]-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 135131785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).