(4R,4aS)-2-(4-fluoroanilino)-7,7-dimethyl-4-phenyl-1,4,4a,6-tetrahydroquinazolin-3-ium-5-one

C22H23FN3O+ — CID 2014960

IUPAC(4R,4aS)-2-(4-fluoroanilino)-7,7-dimethyl-4-phenyl-1,4,4a,6-tetrahydroquinazolin-3-ium-5-one
SMILESCC1(C)C=C2NC(Nc3ccc(F)cc3)=[NH+][C@@H](c3ccccc3)[C@@H]2C(=O)C1
InChIInChI=1S/C22H22FN3O/c1-22(2)12-17-19(18(27)13-22)20(14-6-4-3-5-7-14)26-21(25-17)24-16-10-8-15(23)9-11-16/h3-12,19-20H,13H2,1-2H3,(H2,24,25,26)/p+1/t19-,20-/m0/s1
InChIKeyYQWMOJKGDLYDHP-PMACEKPBSA-O
MW364.44 g/mol
LogP2.52
Rot. Bonds2

About (4R,4aS)-2-(4-fluoroanilino)-7,7-dimethyl-4-phenyl-1,4,4a,6-tetrahydroquinazolin-3-ium-5-one

(4R,4aS)-2-(4-fluoroanilino)-7,7-dimethyl-4-phenyl-1,4,4a,6-tetrahydroquinazolin-3-ium-5-one (PubChem CID 2014960) has the molecular formula C22H23FN3O+ and a molecular weight of 364.44 g/mol. Its IUPAC name is (4R,4aS)-2-(4-fluoroanilino)-7,7-dimethyl-4-phenyl-1,4,4a,6-tetrahydroquinazolin-3-ium-5-one.

Molecular Properties

Compound Name(4R,4aS)-2-(4-fluoroanilino)-7,7-dimethyl-4-phenyl-1,4,4a,6-tetrahydroquinazolin-3-ium-5-one
PubChem CID2014960
Molecular FormulaC22H23FN3O+
Molecular Weight364.44 g/mol
Exact Mass364.18
IUPAC Name(4R,4aS)-2-(4-fluoroanilino)-7,7-dimethyl-4-phenyl-1,4,4a,6-tetrahydroquinazolin-3-ium-5-one
SMILESCC1(C)C=C2NC(Nc3ccc(F)cc3)=[NH+][C@@H](c3ccccc3)[C@@H]2C(=O)C1
InChIInChI=1S/C22H22FN3O/c1-22(2)12-17-19(18(27)13-22)20(14-6-4-3-5-7-14)26-21(25-17)24-16-10-8-15(23)9-11-16/h3-12,19-20H,13H2,1-2H3,(H2,24,25,26)/p+1/t19-,20-/m0/s1
InChIKeyYQWMOJKGDLYDHP-PMACEKPBSA-O
XLogP2.52
TPSA55.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (4R,4aS)-2-(4-fluoroanilino)-7,7-dimethyl-4-phenyl-1,4,4a,6-tetrahydroquinazolin-3-ium-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R,4aS)-2-(4-fluoroanilino)-7,7-dimethyl-4-phenyl-1,4,4a,6-tetrahydroquinazolin-3-ium-5-one?
The IUPAC name of (4R,4aS)-2-(4-fluoroanilino)-7,7-dimethyl-4-phenyl-1,4,4a,6-tetrahydroquinazolin-3-ium-5-one (CID 2014960) is (4R,4aS)-2-(4-fluoroanilino)-7,7-dimethyl-4-phenyl-1,4,4a,6-tetrahydroquinazolin-3-ium-5-one.
What is the SMILES notation for (4R,4aS)-2-(4-fluoroanilino)-7,7-dimethyl-4-phenyl-1,4,4a,6-tetrahydroquinazolin-3-ium-5-one?
The canonical SMILES for (4R,4aS)-2-(4-fluoroanilino)-7,7-dimethyl-4-phenyl-1,4,4a,6-tetrahydroquinazolin-3-ium-5-one is CC1(C)C=C2NC(Nc3ccc(F)cc3)=[NH+][C@@H](c3ccccc3)[C@@H]2C(=O)C1.
What is the InChIKey of (4R,4aS)-2-(4-fluoroanilino)-7,7-dimethyl-4-phenyl-1,4,4a,6-tetrahydroquinazolin-3-ium-5-one?
The InChIKey is YQWMOJKGDLYDHP-PMACEKPBSA-O. The full InChI is InChI=1S/C22H22FN3O/c1-22(2)12-17-19(18(27)13-22)20(14-6-4-3-5-7-14)26-21(25-17)24-16-10-8-15(23)9-11-16/h3-12,19-20H,13H2,1-2H3,(H2,24,25,26)/p+1/t19-,20-/m0/s1.
What are the key properties of (4R,4aS)-2-(4-fluoroanilino)-7,7-dimethyl-4-phenyl-1,4,4a,6-tetrahydroquinazolin-3-ium-5-one?
(4R,4aS)-2-(4-fluoroanilino)-7,7-dimethyl-4-phenyl-1,4,4a,6-tetrahydroquinazolin-3-ium-5-one has a molecular weight of 364.44 g/mol, XLogP of 2.52, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS)-2-(4-fluoroanilino)-7,7-dimethyl-4-phenyl-1,4,4a,6-tetrahydroquinazolin-3-ium-5-one is sourced from PubChem (CID 2014960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).