(4R,4aS)-2-(1,3-benzoxazol-2-ylamino)-4-(3,5-difluorophenyl)-4,4a,6,7-tetrahydro-1H-quinazolin-3-ium-5-one

C21H17F2N4O2+ — CID 135690206

IUPAC(4R,4aS)-2-(1,3-benzoxazol-2-ylamino)-4-(3,5-difluorophenyl)-4,4a,6,7-tetrahydro-1H-quinazolin-3-ium-5-one
SMILESO=C1CCC=C2NC(Nc3nc4ccccc4o3)=[NH+][C@@H](c3cc(F)cc(F)c3)[C@H]12
InChIInChI=1S/C21H16F2N4O2/c22-12-8-11(9-13(23)10-12)19-18-15(5-3-6-16(18)28)24-20(26-19)27-21-25-14-4-1-2-7-17(14)29-21/h1-2,4-5,7-10,18-19H,3,6H2,(H2,24,25,26,27)/p+1/t18-,19-/m0/s1
InChIKeyUFBLSQIPOHQULA-OALUTQOASA-O
MW395.39 g/mol
LogP2.16
Rot. Bonds2

About (4R,4aS)-2-(1,3-benzoxazol-2-ylamino)-4-(3,5-difluorophenyl)-4,4a,6,7-tetrahydro-1H-quinazolin-3-ium-5-one

(4R,4aS)-2-(1,3-benzoxazol-2-ylamino)-4-(3,5-difluorophenyl)-4,4a,6,7-tetrahydro-1H-quinazolin-3-ium-5-one (PubChem CID 135690206) has the molecular formula C21H17F2N4O2+ and a molecular weight of 395.39 g/mol. Its IUPAC name is (4R,4aS)-2-(1,3-benzoxazol-2-ylamino)-4-(3,5-difluorophenyl)-4,4a,6,7-tetrahydro-1H-quinazolin-3-ium-5-one.

Molecular Properties

Compound Name(4R,4aS)-2-(1,3-benzoxazol-2-ylamino)-4-(3,5-difluorophenyl)-4,4a,6,7-tetrahydro-1H-quinazolin-3-ium-5-one
PubChem CID135690206
Molecular FormulaC21H17F2N4O2+
Molecular Weight395.39 g/mol
Exact Mass395.13
IUPAC Name(4R,4aS)-2-(1,3-benzoxazol-2-ylamino)-4-(3,5-difluorophenyl)-4,4a,6,7-tetrahydro-1H-quinazolin-3-ium-5-one
SMILESO=C1CCC=C2NC(Nc3nc4ccccc4o3)=[NH+][C@@H](c3cc(F)cc(F)c3)[C@H]12
InChIInChI=1S/C21H16F2N4O2/c22-12-8-11(9-13(23)10-12)19-18-15(5-3-6-16(18)28)24-20(26-19)27-21-25-14-4-1-2-7-17(14)29-21/h1-2,4-5,7-10,18-19H,3,6H2,(H2,24,25,26,27)/p+1/t18-,19-/m0/s1
InChIKeyUFBLSQIPOHQULA-OALUTQOASA-O
XLogP2.16
TPSA81.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (4R,4aS)-2-(1,3-benzoxazol-2-ylamino)-4-(3,5-difluorophenyl)-4,4a,6,7-tetrahydro-1H-quinazolin-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

Related Compounds

(4R,4aS)-2-(1,3-benzoxazol-2-ylamino)-7,7-dimethyl-4-thiophen-2-yl-1,4,4a,6-tetrahydroquinazolin-3-ium-5-one
CID 135690215
(4R,7R)-2-(1,3-benzoxazol-2-ylamino)-4-(3,5-difluorophenyl)-7-methyl-4,6,7,8-tetrahydro-1H-quinazolin-5-one
CID 7660435
2-(1,3-benzoxazol-2-ylamino)-4-(3-fluorophenyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinazolin-5-one
CID 4897010
6-(1,3-benzoxazol-2-ylamino)-3,3-dimethyl-1,4-dihydroquinolin-2-one
CID 166667314
4-(1,3-benzoxazol-2-ylamino)cyclohexan-1-one
CID 138676621
N-(1,3-benzoxazol-2-ylamino)formamide
CID 15893148
2-(1,3-benzoxazol-2-ylamino)-4-pyridin-4-yl-4,6,7,8-tetrahydro-1H-quinazolin-5-one
CID 46926019
(5Z)-5-[[3-(1,3-benzoxazol-2-ylamino)phenyl]methylidene]imidazolidine-2,4-dione
CID 156587752
N-(3,5-dichlorophenyl)-1,3-benzoxazol-2-amine
CID 53419153
2-(1,3-benzoxazol-2-ylamino)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 135436391
N-[4-bromo-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-amine
CID 12898686
N-[(3-fluorophenyl)methyl]-1,3-benzoxazol-2-amine
CID 47170554

Frequently Asked Questions

What is the IUPAC name of (4R,4aS)-2-(1,3-benzoxazol-2-ylamino)-4-(3,5-difluorophenyl)-4,4a,6,7-tetrahydro-1H-quinazolin-3-ium-5-one?
The IUPAC name of (4R,4aS)-2-(1,3-benzoxazol-2-ylamino)-4-(3,5-difluorophenyl)-4,4a,6,7-tetrahydro-1H-quinazolin-3-ium-5-one (CID 135690206) is (4R,4aS)-2-(1,3-benzoxazol-2-ylamino)-4-(3,5-difluorophenyl)-4,4a,6,7-tetrahydro-1H-quinazolin-3-ium-5-one.
What is the SMILES notation for (4R,4aS)-2-(1,3-benzoxazol-2-ylamino)-4-(3,5-difluorophenyl)-4,4a,6,7-tetrahydro-1H-quinazolin-3-ium-5-one?
The canonical SMILES for (4R,4aS)-2-(1,3-benzoxazol-2-ylamino)-4-(3,5-difluorophenyl)-4,4a,6,7-tetrahydro-1H-quinazolin-3-ium-5-one is O=C1CCC=C2NC(Nc3nc4ccccc4o3)=[NH+][C@@H](c3cc(F)cc(F)c3)[C@H]12.
What is the InChIKey of (4R,4aS)-2-(1,3-benzoxazol-2-ylamino)-4-(3,5-difluorophenyl)-4,4a,6,7-tetrahydro-1H-quinazolin-3-ium-5-one?
The InChIKey is UFBLSQIPOHQULA-OALUTQOASA-O. The full InChI is InChI=1S/C21H16F2N4O2/c22-12-8-11(9-13(23)10-12)19-18-15(5-3-6-16(18)28)24-20(26-19)27-21-25-14-4-1-2-7-17(14)29-21/h1-2,4-5,7-10,18-19H,3,6H2,(H2,24,25,26,27)/p+1/t18-,19-/m0/s1.
What are the key properties of (4R,4aS)-2-(1,3-benzoxazol-2-ylamino)-4-(3,5-difluorophenyl)-4,4a,6,7-tetrahydro-1H-quinazolin-3-ium-5-one?
(4R,4aS)-2-(1,3-benzoxazol-2-ylamino)-4-(3,5-difluorophenyl)-4,4a,6,7-tetrahydro-1H-quinazolin-3-ium-5-one has a molecular weight of 395.39 g/mol, XLogP of 2.16, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS)-2-(1,3-benzoxazol-2-ylamino)-4-(3,5-difluorophenyl)-4,4a,6,7-tetrahydro-1H-quinazolin-3-ium-5-one is sourced from PubChem (CID 135690206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).