2-anilino-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile

C25H20N4O — CID 168894846

IUPAC2-anilino-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESN#CC1=CC2(c3ccccc3)c3nc(Nc4ccccc4)ncc3CCC2CC1=O
InChIInChI=1S/C25H20N4O/c26-15-18-14-25(19-7-3-1-4-8-19)20(13-22(18)30)12-11-17-16-27-24(29-23(17)25)28-21-9-5-2-6-10-21/h1-10,14,16,20H,11-13H2,(H,27,28,29)
InChIKeyFOOPGMHWUBYEBI-UHFFFAOYSA-N
MW392.46 g/mol
LogP4.49
Rot. Bonds3

About 2-anilino-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile

2-anilino-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 168894846) has the molecular formula C25H20N4O and a molecular weight of 392.46 g/mol. Its IUPAC name is 2-anilino-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name2-anilino-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID168894846
Molecular FormulaC25H20N4O
Molecular Weight392.46 g/mol
Exact Mass392.16
IUPAC Name2-anilino-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESN#CC1=CC2(c3ccccc3)c3nc(Nc4ccccc4)ncc3CCC2CC1=O
InChIInChI=1S/C25H20N4O/c26-15-18-14-25(19-7-3-1-4-8-19)20(13-22(18)30)12-11-17-16-27-24(29-23(17)25)28-21-9-5-2-6-10-21/h1-10,14,16,20H,11-13H2,(H,27,28,29)
InChIKeyFOOPGMHWUBYEBI-UHFFFAOYSA-N
XLogP4.49
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-anilino-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The IUPAC name of 2-anilino-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (CID 168894846) is 2-anilino-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for 2-anilino-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for 2-anilino-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is N#CC1=CC2(c3ccccc3)c3nc(Nc4ccccc4)ncc3CCC2CC1=O.
What is the InChIKey of 2-anilino-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is FOOPGMHWUBYEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O/c26-15-18-14-25(19-7-3-1-4-8-19)20(13-22(18)30)12-11-17-16-27-24(29-23(17)25)28-21-9-5-2-6-10-21/h1-10,14,16,20H,11-13H2,(H,27,28,29).
What are the key properties of 2-anilino-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
2-anilino-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 392.46 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 168894846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).