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

C30H29FN4O3S — CID 135131889

IUPAC(6aR,7R,10aS)-2-[2-(2-ethylsulfonylethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESCCS(=O)(=O)CCc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CC3)ccn1
InChIInChI=1S/C30H29FN4O3S/c1-4-39(37,38)14-12-21-15-19(11-13-33-21)29-34-26(22-7-5-6-8-25(22)31)23-9-10-24-18(2)27(36)20(17-32)16-30(24,3)28(23)35-29/h5-8,11,13,15-16,18,24H,4,9-10,12,14H2,1-3H3/t18-,24-,30-/m1/s1
InChIKeyPEGFIUFXQWCMHI-DDTSJLOESA-N
MW544.65 g/mol
LogP4.81
Rot. Bonds6

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

(6aR,7R,10aS)-2-[2-(2-ethylsulfonylethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 135131889) has the molecular formula C30H29FN4O3S and a molecular weight of 544.65 g/mol. Its IUPAC name is (6aR,7R,10aS)-2-[2-(2-ethylsulfonylethyl)-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-(2-ethylsulfonylethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID135131889
Molecular FormulaC30H29FN4O3S
Molecular Weight544.65 g/mol
Exact Mass544.19
IUPAC Name(6aR,7R,10aS)-2-[2-(2-ethylsulfonylethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESCCS(=O)(=O)CCc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CC3)ccn1
InChIInChI=1S/C30H29FN4O3S/c1-4-39(37,38)14-12-21-15-19(11-13-33-21)29-34-26(22-7-5-6-8-25(22)31)23-9-10-24-18(2)27(36)20(17-32)16-30(24,3)28(23)35-29/h5-8,11,13,15-16,18,24H,4,9-10,12,14H2,1-3H3/t18-,24-,30-/m1/s1
InChIKeyPEGFIUFXQWCMHI-DDTSJLOESA-N
XLogP4.81
TPSA113.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.65
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (6aR,7R,10aS)-2-[2-(2-ethylsulfonylethyl)-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-(2-ethylsulfonylethyl)-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-(2-ethylsulfonylethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (CID 135131889) is (6aR,7R,10aS)-2-[2-(2-ethylsulfonylethyl)-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-(2-ethylsulfonylethyl)-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-(2-ethylsulfonylethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is CCS(=O)(=O)CCc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CC3)ccn1.
What is the InChIKey of (6aR,7R,10aS)-2-[2-(2-ethylsulfonylethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is PEGFIUFXQWCMHI-DDTSJLOESA-N. The full InChI is InChI=1S/C30H29FN4O3S/c1-4-39(37,38)14-12-21-15-19(11-13-33-21)29-34-26(22-7-5-6-8-25(22)31)23-9-10-24-18(2)27(36)20(17-32)16-30(24,3)28(23)35-29/h5-8,11,13,15-16,18,24H,4,9-10,12,14H2,1-3H3/t18-,24-,30-/m1/s1.
What are the key properties of (6aR,7R,10aS)-2-[2-(2-ethylsulfonylethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
(6aR,7R,10aS)-2-[2-(2-ethylsulfonylethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 544.65 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,10aS)-2-[2-(2-ethylsulfonylethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 135131889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).