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

C29H27FN4O3S — CID 135131892

IUPAC(6aR,7R,10aS)-2-[2-(ethylsulfonylmethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESCCS(=O)(=O)Cc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CC3)ccn1
InChIInChI=1S/C29H27FN4O3S/c1-4-38(36,37)16-20-13-18(11-12-32-20)28-33-25(21-7-5-6-8-24(21)30)22-9-10-23-17(2)26(35)19(15-31)14-29(23,3)27(22)34-28/h5-8,11-14,17,23H,4,9-10,16H2,1-3H3/t17-,23-,29-/m1/s1
InChIKeyXGFRQNSCRGVVPD-QZZDXIJXSA-N
MW530.63 g/mol
LogP4.77
Rot. Bonds5

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

(6aR,7R,10aS)-2-[2-(ethylsulfonylmethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 135131892) has the molecular formula C29H27FN4O3S and a molecular weight of 530.63 g/mol. Its IUPAC name is (6aR,7R,10aS)-2-[2-(ethylsulfonylmethyl)-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-(ethylsulfonylmethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID135131892
Molecular FormulaC29H27FN4O3S
Molecular Weight530.63 g/mol
Exact Mass530.18
IUPAC Name(6aR,7R,10aS)-2-[2-(ethylsulfonylmethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESCCS(=O)(=O)Cc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CC3)ccn1
InChIInChI=1S/C29H27FN4O3S/c1-4-38(36,37)16-20-13-18(11-12-32-20)28-33-25(21-7-5-6-8-24(21)30)22-9-10-23-17(2)26(35)19(15-31)14-29(23,3)27(22)34-28/h5-8,11-14,17,23H,4,9-10,16H2,1-3H3/t17-,23-,29-/m1/s1
InChIKeyXGFRQNSCRGVVPD-QZZDXIJXSA-N
XLogP4.77
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 ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (6aR,7R,10aS)-2-[2-(ethylsulfonylmethyl)-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-(ethylsulfonylmethyl)-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-(ethylsulfonylmethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (CID 135131892) is (6aR,7R,10aS)-2-[2-(ethylsulfonylmethyl)-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-(ethylsulfonylmethyl)-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-(ethylsulfonylmethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is CCS(=O)(=O)Cc1cc(-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-(ethylsulfonylmethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is XGFRQNSCRGVVPD-QZZDXIJXSA-N. The full InChI is InChI=1S/C29H27FN4O3S/c1-4-38(36,37)16-20-13-18(11-12-32-20)28-33-25(21-7-5-6-8-24(21)30)22-9-10-23-17(2)26(35)19(15-31)14-29(23,3)27(22)34-28/h5-8,11-14,17,23H,4,9-10,16H2,1-3H3/t17-,23-,29-/m1/s1.
What are the key properties of (6aR,7R,10aS)-2-[2-(ethylsulfonylmethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
(6aR,7R,10aS)-2-[2-(ethylsulfonylmethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 530.63 g/mol, XLogP of 4.77, 5 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-(ethylsulfonylmethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 135131892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).