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

C33H29FN4O — CID 135131777

IUPAC(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-(2-propan-2-ylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESCC(C)c1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CC3)c2ccccc2n1
InChIInChI=1S/C33H29FN4O/c1-18(2)28-15-24(21-9-6-8-12-27(21)36-28)32-37-29(22-10-5-7-11-26(22)34)23-13-14-25-19(3)30(39)20(17-35)16-33(25,4)31(23)38-32/h5-12,15-16,18-19,25H,13-14H2,1-4H3/t19-,25-,33-/m1/s1
InChIKeyOHGGZKZENHUJDV-WLZYEIPTSA-N
MW516.62 g/mol
LogP7.11
Rot. Bonds3

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

(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-(2-propan-2-ylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 135131777) has the molecular formula C33H29FN4O and a molecular weight of 516.62 g/mol. Its IUPAC name is (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-(2-propan-2-ylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-(2-propan-2-ylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID135131777
Molecular FormulaC33H29FN4O
Molecular Weight516.62 g/mol
Exact Mass516.23
IUPAC Name(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-(2-propan-2-ylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESCC(C)c1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CC3)c2ccccc2n1
InChIInChI=1S/C33H29FN4O/c1-18(2)28-15-24(21-9-6-8-12-27(21)36-28)32-37-29(22-10-5-7-11-26(22)34)23-13-14-25-19(3)30(39)20(17-35)16-33(25,4)31(23)38-32/h5-12,15-16,18-19,25H,13-14H2,1-4H3/t19-,25-,33-/m1/s1
InChIKeyOHGGZKZENHUJDV-WLZYEIPTSA-N
XLogP7.11
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.62
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-(2-propan-2-ylquinolin-4-yl)-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-8-oxo-2-(2-propan-2-ylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-(2-propan-2-ylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (CID 135131777) is (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-(2-propan-2-ylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-(2-propan-2-ylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-(2-propan-2-ylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is CC(C)c1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CC3)c2ccccc2n1.
What is the InChIKey of (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-(2-propan-2-ylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is OHGGZKZENHUJDV-WLZYEIPTSA-N. The full InChI is InChI=1S/C33H29FN4O/c1-18(2)28-15-24(21-9-6-8-12-27(21)36-28)32-37-29(22-10-5-7-11-26(22)34)23-13-14-25-19(3)30(39)20(17-35)16-33(25,4)31(23)38-32/h5-12,15-16,18-19,25H,13-14H2,1-4H3/t19-,25-,33-/m1/s1.
What are the key properties of (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-(2-propan-2-ylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-(2-propan-2-ylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 516.62 g/mol, XLogP of 7.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-(2-propan-2-ylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 135131777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).