(6aS,7R,10aR)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-8-hydroxy-7-(3-hydroxypropyl)-6a,7,10a-trimethyl-6,10-dihydro-5H-benzo[h]quinazoline-9-carbonitrile

C33H35FN4O2 — CID 142378373

IUPAC(6aS,7R,10aR)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-8-hydroxy-7-(3-hydroxypropyl)-6a,7,10a-trimethyl-6,10-dihydro-5H-benzo[h]quinazoline-9-carbonitrile
SMILESC[C@]12CCc3c(-c4ccccc4F)nc(-c4ccnc(C5CC5)c4)nc3[C@]1(C)CC(C#N)=C(O)[C@]2(C)CCCO
InChIInChI=1S/C33H35FN4O2/c1-31(13-6-16-39)29(40)22(19-35)18-32(2)28-24(11-14-33(31,32)3)27(23-7-4-5-8-25(23)34)37-30(38-28)21-12-15-36-26(17-21)20-9-10-20/h4-5,7-8,12,15,17,20,39-40H,6,9-11,13-14,16,18H2,1-3H3/t31-,32-,33+/m0/s1
InChIKeyRNYNQXQSPDBSGT-XFCANUNOSA-N
MW538.67 g/mol
LogP6.95
Rot. Bonds6

About (6aS,7R,10aR)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-8-hydroxy-7-(3-hydroxypropyl)-6a,7,10a-trimethyl-6,10-dihydro-5H-benzo[h]quinazoline-9-carbonitrile

(6aS,7R,10aR)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-8-hydroxy-7-(3-hydroxypropyl)-6a,7,10a-trimethyl-6,10-dihydro-5H-benzo[h]quinazoline-9-carbonitrile (PubChem CID 142378373) has the molecular formula C33H35FN4O2 and a molecular weight of 538.67 g/mol. Its IUPAC name is (6aS,7R,10aR)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-8-hydroxy-7-(3-hydroxypropyl)-6a,7,10a-trimethyl-6,10-dihydro-5H-benzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(6aS,7R,10aR)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-8-hydroxy-7-(3-hydroxypropyl)-6a,7,10a-trimethyl-6,10-dihydro-5H-benzo[h]quinazoline-9-carbonitrile
PubChem CID142378373
Molecular FormulaC33H35FN4O2
Molecular Weight538.67 g/mol
Exact Mass538.27
IUPAC Name(6aS,7R,10aR)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-8-hydroxy-7-(3-hydroxypropyl)-6a,7,10a-trimethyl-6,10-dihydro-5H-benzo[h]quinazoline-9-carbonitrile
SMILESC[C@]12CCc3c(-c4ccccc4F)nc(-c4ccnc(C5CC5)c4)nc3[C@]1(C)CC(C#N)=C(O)[C@]2(C)CCCO
InChIInChI=1S/C33H35FN4O2/c1-31(13-6-16-39)29(40)22(19-35)18-32(2)28-24(11-14-33(31,32)3)27(23-7-4-5-8-25(23)34)37-30(38-28)21-12-15-36-26(17-21)20-9-10-20/h4-5,7-8,12,15,17,20,39-40H,6,9-11,13-14,16,18H2,1-3H3/t31-,32-,33+/m0/s1
InChIKeyRNYNQXQSPDBSGT-XFCANUNOSA-N
XLogP6.95
TPSA102.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.67
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6aS,7R,10aR)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-8-hydroxy-7-(3-hydroxypropyl)-6a,7,10a-trimethyl-6,10-dihydro-5H-benzo[h]quinazoline-9-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aS,7R,10aR)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-8-hydroxy-7-(3-hydroxypropyl)-6a,7,10a-trimethyl-6,10-dihydro-5H-benzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aS,7R,10aR)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-8-hydroxy-7-(3-hydroxypropyl)-6a,7,10a-trimethyl-6,10-dihydro-5H-benzo[h]quinazoline-9-carbonitrile (CID 142378373) is (6aS,7R,10aR)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-8-hydroxy-7-(3-hydroxypropyl)-6a,7,10a-trimethyl-6,10-dihydro-5H-benzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for (6aS,7R,10aR)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-8-hydroxy-7-(3-hydroxypropyl)-6a,7,10a-trimethyl-6,10-dihydro-5H-benzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (6aS,7R,10aR)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-8-hydroxy-7-(3-hydroxypropyl)-6a,7,10a-trimethyl-6,10-dihydro-5H-benzo[h]quinazoline-9-carbonitrile is C[C@]12CCc3c(-c4ccccc4F)nc(-c4ccnc(C5CC5)c4)nc3[C@]1(C)CC(C#N)=C(O)[C@]2(C)CCCO.
What is the InChIKey of (6aS,7R,10aR)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-8-hydroxy-7-(3-hydroxypropyl)-6a,7,10a-trimethyl-6,10-dihydro-5H-benzo[h]quinazoline-9-carbonitrile?
The InChIKey is RNYNQXQSPDBSGT-XFCANUNOSA-N. The full InChI is InChI=1S/C33H35FN4O2/c1-31(13-6-16-39)29(40)22(19-35)18-32(2)28-24(11-14-33(31,32)3)27(23-7-4-5-8-25(23)34)37-30(38-28)21-12-15-36-26(17-21)20-9-10-20/h4-5,7-8,12,15,17,20,39-40H,6,9-11,13-14,16,18H2,1-3H3/t31-,32-,33+/m0/s1.
What are the key properties of (6aS,7R,10aR)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-8-hydroxy-7-(3-hydroxypropyl)-6a,7,10a-trimethyl-6,10-dihydro-5H-benzo[h]quinazoline-9-carbonitrile?
(6aS,7R,10aR)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-8-hydroxy-7-(3-hydroxypropyl)-6a,7,10a-trimethyl-6,10-dihydro-5H-benzo[h]quinazoline-9-carbonitrile has a molecular weight of 538.67 g/mol, XLogP of 6.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,7R,10aR)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-8-hydroxy-7-(3-hydroxypropyl)-6a,7,10a-trimethyl-6,10-dihydro-5H-benzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 142378373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).