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

C33H35FN4O — CID 135131362

IUPAC(6aR,7R,10aR)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-8-hydroxy-7,10a-dipropyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile
SMILESCCC[C@H]1C(O)=C(C#N)C[C@@]2(CCC)c3nc(-c4ccnc(C5CC5)c4)nc(-c4ccccc4F)c3CC[C@H]12
InChIInChI=1S/C33H35FN4O/c1-3-7-23-26-13-12-25-29(24-8-5-6-9-27(24)34)37-32(21-14-16-36-28(17-21)20-10-11-20)38-31(25)33(26,15-4-2)18-22(19-35)30(23)39/h5-6,8-9,14,16-17,20,23,26,39H,3-4,7,10-13,15,18H2,1-2H3/t23-,26-,33-/m1/s1
InChIKeyUUPOFTZMTIJCBH-YRJDIJRFSA-N
MW522.67 g/mol
LogP7.98
Rot. Bonds7

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

(6aR,7R,10aR)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-8-hydroxy-7,10a-dipropyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile (PubChem CID 135131362) has the molecular formula C33H35FN4O and a molecular weight of 522.67 g/mol. Its IUPAC name is (6aR,7R,10aR)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-8-hydroxy-7,10a-dipropyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(6aR,7R,10aR)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-8-hydroxy-7,10a-dipropyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile
PubChem CID135131362
Molecular FormulaC33H35FN4O
Molecular Weight522.67 g/mol
Exact Mass522.28
IUPAC Name(6aR,7R,10aR)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-8-hydroxy-7,10a-dipropyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile
SMILESCCC[C@H]1C(O)=C(C#N)C[C@@]2(CCC)c3nc(-c4ccnc(C5CC5)c4)nc(-c4ccccc4F)c3CC[C@H]12
InChIInChI=1S/C33H35FN4O/c1-3-7-23-26-13-12-25-29(24-8-5-6-9-27(24)34)37-32(21-14-16-36-28(17-21)20-10-11-20)38-31(25)33(26,15-4-2)18-22(19-35)30(23)39/h5-6,8-9,14,16-17,20,23,26,39H,3-4,7,10-13,15,18H2,1-2H3/t23-,26-,33-/m1/s1
InChIKeyUUPOFTZMTIJCBH-YRJDIJRFSA-N
XLogP7.98
TPSA82.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.67
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aR)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-8-hydroxy-7,10a-dipropyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aR,7R,10aR)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-8-hydroxy-7,10a-dipropyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile (CID 135131362) is (6aR,7R,10aR)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-8-hydroxy-7,10a-dipropyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for (6aR,7R,10aR)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-8-hydroxy-7,10a-dipropyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (6aR,7R,10aR)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-8-hydroxy-7,10a-dipropyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile is CCC[C@H]1C(O)=C(C#N)C[C@@]2(CCC)c3nc(-c4ccnc(C5CC5)c4)nc(-c4ccccc4F)c3CC[C@H]12.
What is the InChIKey of (6aR,7R,10aR)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-8-hydroxy-7,10a-dipropyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile?
The InChIKey is UUPOFTZMTIJCBH-YRJDIJRFSA-N. The full InChI is InChI=1S/C33H35FN4O/c1-3-7-23-26-13-12-25-29(24-8-5-6-9-27(24)34)37-32(21-14-16-36-28(17-21)20-10-11-20)38-31(25)33(26,15-4-2)18-22(19-35)30(23)39/h5-6,8-9,14,16-17,20,23,26,39H,3-4,7,10-13,15,18H2,1-2H3/t23-,26-,33-/m1/s1.
What are the key properties of (6aR,7R,10aR)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-8-hydroxy-7,10a-dipropyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile?
(6aR,7R,10aR)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-8-hydroxy-7,10a-dipropyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile has a molecular weight of 522.67 g/mol, XLogP of 7.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,10aR)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-8-hydroxy-7,10a-dipropyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 135131362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).