8-[(1R)-1-aminoethyl]-3-cyclopropyl-6-fluoro-2-(oxan-4-yl)quinazolin-4-one

C18H22FN3O2 — CID 170753690

IUPAC8-[(1R)-1-aminoethyl]-3-cyclopropyl-6-fluoro-2-(oxan-4-yl)quinazolin-4-one
SMILESC[C@@H](N)c1cc(F)cc2c(=O)n(C3CC3)c(C3CCOCC3)nc12
InChIInChI=1S/C18H22FN3O2/c1-10(20)14-8-12(19)9-15-16(14)21-17(11-4-6-24-7-5-11)22(18(15)23)13-2-3-13/h8-11,13H,2-7,20H2,1H3/t10-/m1/s1
InChIKeyXIJSDBHNYIKSMB-SNVBAGLBSA-N
MW331.39 g/mol
LogP2.78
Rot. Bonds3

About 8-[(1R)-1-aminoethyl]-3-cyclopropyl-6-fluoro-2-(oxan-4-yl)quinazolin-4-one

8-[(1R)-1-aminoethyl]-3-cyclopropyl-6-fluoro-2-(oxan-4-yl)quinazolin-4-one (PubChem CID 170753690) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is 8-[(1R)-1-aminoethyl]-3-cyclopropyl-6-fluoro-2-(oxan-4-yl)quinazolin-4-one.

Molecular Properties

Compound Name8-[(1R)-1-aminoethyl]-3-cyclopropyl-6-fluoro-2-(oxan-4-yl)quinazolin-4-one
PubChem CID170753690
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Name8-[(1R)-1-aminoethyl]-3-cyclopropyl-6-fluoro-2-(oxan-4-yl)quinazolin-4-one
SMILESC[C@@H](N)c1cc(F)cc2c(=O)n(C3CC3)c(C3CCOCC3)nc12
InChIInChI=1S/C18H22FN3O2/c1-10(20)14-8-12(19)9-15-16(14)21-17(11-4-6-24-7-5-11)22(18(15)23)13-2-3-13/h8-11,13H,2-7,20H2,1H3/t10-/m1/s1
InChIKeyXIJSDBHNYIKSMB-SNVBAGLBSA-N
XLogP2.78
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-{3-[4-(4-Fluorophenyl)-3,6-Dihydro-1(2h)-Pyridinyl]Propyl}-8-Methyl-4(3h)-Quinazolinone
CID 135460986
2-[3-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]propyl]-8-methyl-3H-quinazolin-4-one
CID 136446087
N~1~-(2,5-difluorobenzyl)-3-(3,8-dimethyl-4-oxo-3,4-dihydro-2-quinazolinyl)propanamide
CID 53159174
3-(3-Ethyl-8-methyl-4-oxo-3,4-dihydroquinazolin-2-YL)-N-[(4-fluorophenyl)methyl]propanamide
CID 53159178
2-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-8-methyl-3H-quinazolin-4-one
CID 172440114
N-[2-(3-ethyl-8-methyl-4-oxoquinazolin-2-yl)ethyl]acetamide
CID 53159144
N-[2-(3-Ethyl-8-methyl-4-oxo-3,4-dihydro-2-quinazolinyl)ethyl]benzamide
CID 53159145
N-[(4-fluoro-3-methylphenyl)methyl]-3-(3-methyl-4-oxoquinazolin-2-yl)propanamide
CID 17479671
N-[1-(4-fluorophenyl)-2-methylpropyl]-3-(2-methyl-4-oxoquinazolin-3-yl)propanamide
CID 46969306
6-ethyl-3-(tetrahydro-2H-pyran-4-ylmethyl)quinazolin-4(3H)-one
CID 124207853
2-[[cyclopropyl-[(2-fluorophenyl)methyl]amino]methyl]-8-methyl-3H-quinazolin-4-one
CID 135777122
N-[(4-fluoro-3-methylphenyl)methyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 135938306

Frequently Asked Questions

What is the IUPAC name of 8-[(1R)-1-aminoethyl]-3-cyclopropyl-6-fluoro-2-(oxan-4-yl)quinazolin-4-one?
The IUPAC name of 8-[(1R)-1-aminoethyl]-3-cyclopropyl-6-fluoro-2-(oxan-4-yl)quinazolin-4-one (CID 170753690) is 8-[(1R)-1-aminoethyl]-3-cyclopropyl-6-fluoro-2-(oxan-4-yl)quinazolin-4-one.
What is the SMILES notation for 8-[(1R)-1-aminoethyl]-3-cyclopropyl-6-fluoro-2-(oxan-4-yl)quinazolin-4-one?
The canonical SMILES for 8-[(1R)-1-aminoethyl]-3-cyclopropyl-6-fluoro-2-(oxan-4-yl)quinazolin-4-one is C[C@@H](N)c1cc(F)cc2c(=O)n(C3CC3)c(C3CCOCC3)nc12.
What is the InChIKey of 8-[(1R)-1-aminoethyl]-3-cyclopropyl-6-fluoro-2-(oxan-4-yl)quinazolin-4-one?
The InChIKey is XIJSDBHNYIKSMB-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-10(20)14-8-12(19)9-15-16(14)21-17(11-4-6-24-7-5-11)22(18(15)23)13-2-3-13/h8-11,13H,2-7,20H2,1H3/t10-/m1/s1.
What are the key properties of 8-[(1R)-1-aminoethyl]-3-cyclopropyl-6-fluoro-2-(oxan-4-yl)quinazolin-4-one?
8-[(1R)-1-aminoethyl]-3-cyclopropyl-6-fluoro-2-(oxan-4-yl)quinazolin-4-one has a molecular weight of 331.39 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1R)-1-aminoethyl]-3-cyclopropyl-6-fluoro-2-(oxan-4-yl)quinazolin-4-one is sourced from PubChem (CID 170753690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).