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

C27H22FN3O2 — CID 118291120

IUPAC(6aS,7S,10aR)-2-(2-fluorophenyl)-4-methoxy-7-methyl-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESCOc1nc(-c2ccccc2F)nc2c1CC[C@H]1[C@H](C)C(=O)C(C#N)=C[C@]21c1ccccc1
InChIInChI=1S/C27H22FN3O2/c1-16-21-13-12-20-24(30-25(31-26(20)33-2)19-10-6-7-11-22(19)28)27(21,14-17(15-29)23(16)32)18-8-4-3-5-9-18/h3-11,14,16,21H,12-13H2,1-2H3/t16-,21-,27+/m0/s1
InChIKeyUXRPYSGGQHVUKI-LSTBZYJSSA-N
MW439.49 g/mol
LogP4.81
Rot. Bonds3

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

(6aS,7S,10aR)-2-(2-fluorophenyl)-4-methoxy-7-methyl-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 118291120) has the molecular formula C27H22FN3O2 and a molecular weight of 439.49 g/mol. Its IUPAC name is (6aS,7S,10aR)-2-(2-fluorophenyl)-4-methoxy-7-methyl-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(6aS,7S,10aR)-2-(2-fluorophenyl)-4-methoxy-7-methyl-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID118291120
Molecular FormulaC27H22FN3O2
Molecular Weight439.49 g/mol
Exact Mass439.17
IUPAC Name(6aS,7S,10aR)-2-(2-fluorophenyl)-4-methoxy-7-methyl-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESCOc1nc(-c2ccccc2F)nc2c1CC[C@H]1[C@H](C)C(=O)C(C#N)=C[C@]21c1ccccc1
InChIInChI=1S/C27H22FN3O2/c1-16-21-13-12-20-24(30-25(31-26(20)33-2)19-10-6-7-11-22(19)28)27(21,14-17(15-29)23(16)32)18-8-4-3-5-9-18/h3-11,14,16,21H,12-13H2,1-2H3/t16-,21-,27+/m0/s1
InChIKeyUXRPYSGGQHVUKI-LSTBZYJSSA-N
XLogP4.81
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6aS,7S,10aR)-2-(2-fluorophenyl)-4-methoxy-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 (6aS,7S,10aR)-2-(2-fluorophenyl)-4-methoxy-7-methyl-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aS,7S,10aR)-2-(2-fluorophenyl)-4-methoxy-7-methyl-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (CID 118291120) is (6aS,7S,10aR)-2-(2-fluorophenyl)-4-methoxy-7-methyl-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for (6aS,7S,10aR)-2-(2-fluorophenyl)-4-methoxy-7-methyl-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (6aS,7S,10aR)-2-(2-fluorophenyl)-4-methoxy-7-methyl-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is COc1nc(-c2ccccc2F)nc2c1CC[C@H]1[C@H](C)C(=O)C(C#N)=C[C@]21c1ccccc1.
What is the InChIKey of (6aS,7S,10aR)-2-(2-fluorophenyl)-4-methoxy-7-methyl-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is UXRPYSGGQHVUKI-LSTBZYJSSA-N. The full InChI is InChI=1S/C27H22FN3O2/c1-16-21-13-12-20-24(30-25(31-26(20)33-2)19-10-6-7-11-22(19)28)27(21,14-17(15-29)23(16)32)18-8-4-3-5-9-18/h3-11,14,16,21H,12-13H2,1-2H3/t16-,21-,27+/m0/s1.
What are the key properties of (6aS,7S,10aR)-2-(2-fluorophenyl)-4-methoxy-7-methyl-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
(6aS,7S,10aR)-2-(2-fluorophenyl)-4-methoxy-7-methyl-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 439.49 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,7S,10aR)-2-(2-fluorophenyl)-4-methoxy-7-methyl-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 118291120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).