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

C34H27FN4O — CID 142378233

IUPAC(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-methyl-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(c3ccccc3)c3nc(-c4ccnc(C5CC5)c4)nc(-c4ccccc4F)c3CC[C@H]12
InChIInChI=1S/C34H27FN4O/c1-20-27-14-13-26-30(25-9-5-6-10-28(25)35)38-33(22-15-16-37-29(17-22)21-11-12-21)39-32(26)34(27,18-23(19-36)31(20)40)24-7-3-2-4-8-24/h2-10,15-18,20-21,27H,11-14H2,1H3/t20-,27-,34+/m1/s1
InChIKeyHFMPPZFFHRGCAS-RLABKUHLSA-N
MW526.62 g/mol
LogP6.74
Rot. Bonds4

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

(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-methyl-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 142378233) has the molecular formula C34H27FN4O and a molecular weight of 526.62 g/mol. Its IUPAC name is (6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-methyl-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-methyl-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID142378233
Molecular FormulaC34H27FN4O
Molecular Weight526.62 g/mol
Exact Mass526.22
IUPAC Name(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-methyl-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(c3ccccc3)c3nc(-c4ccnc(C5CC5)c4)nc(-c4ccccc4F)c3CC[C@H]12
InChIInChI=1S/C34H27FN4O/c1-20-27-14-13-26-30(25-9-5-6-10-28(25)35)38-33(22-15-16-37-29(17-22)21-11-12-21)39-32(26)34(27,18-23(19-36)31(20)40)24-7-3-2-4-8-24/h2-10,15-18,20-21,27H,11-14H2,1H3/t20-,27-,34+/m1/s1
InChIKeyHFMPPZFFHRGCAS-RLABKUHLSA-N
XLogP6.74
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.62
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-methyl-8-oxo-10a-phenyl-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-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-methyl-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-methyl-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (CID 142378233) is (6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-methyl-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for (6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-methyl-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-methyl-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is C[C@H]1C(=O)C(C#N)=C[C@@]2(c3ccccc3)c3nc(-c4ccnc(C5CC5)c4)nc(-c4ccccc4F)c3CC[C@H]12.
What is the InChIKey of (6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-methyl-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is HFMPPZFFHRGCAS-RLABKUHLSA-N. The full InChI is InChI=1S/C34H27FN4O/c1-20-27-14-13-26-30(25-9-5-6-10-28(25)35)38-33(22-15-16-37-29(17-22)21-11-12-21)39-32(26)34(27,18-23(19-36)31(20)40)24-7-3-2-4-8-24/h2-10,15-18,20-21,27H,11-14H2,1H3/t20-,27-,34+/m1/s1.
What are the key properties of (6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-methyl-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-methyl-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 526.62 g/mol, XLogP of 6.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-methyl-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 142378233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).