3-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-7-fluoroquinazolin-4-one

C19H22FN3O2 — CID 92799410

IUPAC3-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-7-fluoroquinazolin-4-one
SMILESO=C(Cn1cnc2cc(F)ccc2c1=O)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C19H22FN3O2/c20-14-7-8-15-16(10-14)21-12-22(19(15)25)11-18(24)23-9-3-5-13-4-1-2-6-17(13)23/h7-8,10,12-13,17H,1-6,9,11H2/t13-,17-/m1/s1
InChIKeyPHARPPKYABLJFI-CXAGYDPISA-N
MW343.40 g/mol
LogP2.72
Rot. Bonds2

About 3-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-7-fluoroquinazolin-4-one

3-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-7-fluoroquinazolin-4-one (PubChem CID 92799410) has the molecular formula C19H22FN3O2 and a molecular weight of 343.40 g/mol. Its IUPAC name is 3-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-7-fluoroquinazolin-4-one.

Molecular Properties

Compound Name3-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-7-fluoroquinazolin-4-one
PubChem CID92799410
Molecular FormulaC19H22FN3O2
Molecular Weight343.40 g/mol
Exact Mass343.17
IUPAC Name3-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-7-fluoroquinazolin-4-one
SMILESO=C(Cn1cnc2cc(F)ccc2c1=O)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C19H22FN3O2/c20-14-7-8-15-16(10-14)21-12-22(19(15)25)11-18(24)23-9-3-5-13-4-1-2-6-17(13)23/h7-8,10,12-13,17H,1-6,9,11H2/t13-,17-/m1/s1
InChIKeyPHARPPKYABLJFI-CXAGYDPISA-N
XLogP2.72
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-7-fluoroquinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-6-chloroquinazolin-4-one
CID 8565202
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(5,6-dimethylbenzimidazol-1-yl)ethanone
CID 100659586
ethyl 1-[2-(7-fluoro-4-oxoquinazolin-3-yl)acetyl]piperidine-4-carboxylate
CID 40743560
3-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]-7-fluoroquinazolin-4-one
CID 40743890
3-[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one
CID 46587886
N-[(1R)-1-cyclopropylethyl]-2-(7-fluoro-4-oxoquinazolin-3-yl)acetamide
CID 40750663
7-fluoro-3-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]quinazolin-4-one
CID 39005436
7-fluoro-3-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 39005053
N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-(7-fluoro-4-oxoquinazolin-3-yl)acetamide
CID 24562248
7-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 40809617
3-[2-[(2S)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one
CID 52515299
3-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 9489671

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-7-fluoroquinazolin-4-one?
The IUPAC name of 3-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-7-fluoroquinazolin-4-one (CID 92799410) is 3-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-7-fluoroquinazolin-4-one.
What is the SMILES notation for 3-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-7-fluoroquinazolin-4-one?
The canonical SMILES for 3-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-7-fluoroquinazolin-4-one is O=C(Cn1cnc2cc(F)ccc2c1=O)N1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of 3-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-7-fluoroquinazolin-4-one?
The InChIKey is PHARPPKYABLJFI-CXAGYDPISA-N. The full InChI is InChI=1S/C19H22FN3O2/c20-14-7-8-15-16(10-14)21-12-22(19(15)25)11-18(24)23-9-3-5-13-4-1-2-6-17(13)23/h7-8,10,12-13,17H,1-6,9,11H2/t13-,17-/m1/s1.
What are the key properties of 3-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-7-fluoroquinazolin-4-one?
3-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-7-fluoroquinazolin-4-one has a molecular weight of 343.40 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-7-fluoroquinazolin-4-one is sourced from PubChem (CID 92799410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).