8-[(1R)-1-aminoethyl]-3-cyclopropyl-6,7-difluoro-2-(oxan-4-yl)quinazolin-4-one

C18H21F2N3O2 — CID 170753967

IUPAC8-[(1R)-1-aminoethyl]-3-cyclopropyl-6,7-difluoro-2-(oxan-4-yl)quinazolin-4-one
SMILESC[C@@H](N)c1c(F)c(F)cc2c(=O)n(C3CC3)c(C3CCOCC3)nc12
InChIInChI=1S/C18H21F2N3O2/c1-9(21)14-15(20)13(19)8-12-16(14)22-17(10-4-6-25-7-5-10)23(18(12)24)11-2-3-11/h8-11H,2-7,21H2,1H3/t9-/m1/s1
InChIKeyDGKVDGNRWJVRJS-SECBINFHSA-N
MW349.38 g/mol
LogP2.92
Rot. Bonds3

About 8-[(1R)-1-aminoethyl]-3-cyclopropyl-6,7-difluoro-2-(oxan-4-yl)quinazolin-4-one

8-[(1R)-1-aminoethyl]-3-cyclopropyl-6,7-difluoro-2-(oxan-4-yl)quinazolin-4-one (PubChem CID 170753967) has the molecular formula C18H21F2N3O2 and a molecular weight of 349.38 g/mol. Its IUPAC name is 8-[(1R)-1-aminoethyl]-3-cyclopropyl-6,7-difluoro-2-(oxan-4-yl)quinazolin-4-one.

Molecular Properties

Compound Name8-[(1R)-1-aminoethyl]-3-cyclopropyl-6,7-difluoro-2-(oxan-4-yl)quinazolin-4-one
PubChem CID170753967
Molecular FormulaC18H21F2N3O2
Molecular Weight349.38 g/mol
Exact Mass349.16
IUPAC Name8-[(1R)-1-aminoethyl]-3-cyclopropyl-6,7-difluoro-2-(oxan-4-yl)quinazolin-4-one
SMILESC[C@@H](N)c1c(F)c(F)cc2c(=O)n(C3CC3)c(C3CCOCC3)nc12
InChIInChI=1S/C18H21F2N3O2/c1-9(21)14-15(20)13(19)8-12-16(14)22-17(10-4-6-25-7-5-10)23(18(12)24)11-2-3-11/h8-11H,2-7,21H2,1H3/t9-/m1/s1
InChIKeyDGKVDGNRWJVRJS-SECBINFHSA-N
XLogP2.92
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-[(1R)-1-aminoethyl]-3-cyclopropyl-6,7-difluoro-2-(oxan-4-yl)quinazolin-4-one with MolForge

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Related Compounds

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
4-(4-oxo-3H-quinazolin-2-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]butanamide
CID 136033220
2-[(1S)-1-aminoethyl]-5,8-difluoro-3-(3-methoxypropyl)quinazolin-4-one
CID 118573976
2-(1-Aminoethyl)-5,8-difluoro-3-(3-methoxypropyl)quinazolin-4-one
CID 118573977
2-[4-(4-benzoylpiperidin-1-yl)-4-oxobutyl]-6-fluoro-8-methyl-3H-quinazolin-4-one
CID 136607608
2-[4-[4-[(2E)-2-(dimethylaminomethylidene)but-3-enoyl]piperidin-1-yl]-4-oxobutyl]-6-fluoro-8-methyl-3H-quinazolin-4-one
CID 145305639
6-[4-(2,5-dimethyl-4,5-dihydro-1,3-oxazol-4-yl)-4-fluorobutan-2-yl]-8-fluoro-2-piperidin-4-yl-3H-quinazolin-4-one
CID 156329698
N-[1-[3-(4-ethoxy-6-methylcyclohexa-1,3-dien-1-yl)-4-oxoquinazolin-2-yl]ethyl]-N-[2-(2-ethylcyclopropyl)ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 163739260
8-[(1R)-1-aminoethyl]-2-(3-fluorophenyl)-3,6-dimethylquinazolin-4-one
CID 169154491
(R)-N-[(1R)-1-[2-(1-fluorocyclopropyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide
CID 169154657
8-[(1R)-1-aminoethyl]-2-(3,3-difluorocyclobutyl)-3,6-dimethylquinazolin-4-one
CID 169154684

Frequently Asked Questions

What is the IUPAC name of 8-[(1R)-1-aminoethyl]-3-cyclopropyl-6,7-difluoro-2-(oxan-4-yl)quinazolin-4-one?
The IUPAC name of 8-[(1R)-1-aminoethyl]-3-cyclopropyl-6,7-difluoro-2-(oxan-4-yl)quinazolin-4-one (CID 170753967) is 8-[(1R)-1-aminoethyl]-3-cyclopropyl-6,7-difluoro-2-(oxan-4-yl)quinazolin-4-one.
What is the SMILES notation for 8-[(1R)-1-aminoethyl]-3-cyclopropyl-6,7-difluoro-2-(oxan-4-yl)quinazolin-4-one?
The canonical SMILES for 8-[(1R)-1-aminoethyl]-3-cyclopropyl-6,7-difluoro-2-(oxan-4-yl)quinazolin-4-one is C[C@@H](N)c1c(F)c(F)cc2c(=O)n(C3CC3)c(C3CCOCC3)nc12.
What is the InChIKey of 8-[(1R)-1-aminoethyl]-3-cyclopropyl-6,7-difluoro-2-(oxan-4-yl)quinazolin-4-one?
The InChIKey is DGKVDGNRWJVRJS-SECBINFHSA-N. The full InChI is InChI=1S/C18H21F2N3O2/c1-9(21)14-15(20)13(19)8-12-16(14)22-17(10-4-6-25-7-5-10)23(18(12)24)11-2-3-11/h8-11H,2-7,21H2,1H3/t9-/m1/s1.
What are the key properties of 8-[(1R)-1-aminoethyl]-3-cyclopropyl-6,7-difluoro-2-(oxan-4-yl)quinazolin-4-one?
8-[(1R)-1-aminoethyl]-3-cyclopropyl-6,7-difluoro-2-(oxan-4-yl)quinazolin-4-one has a molecular weight of 349.38 g/mol, XLogP of 2.92, 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-6,7-difluoro-2-(oxan-4-yl)quinazolin-4-one is sourced from PubChem (CID 170753967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).