[(2S,4S)-2-(4-fluorophenyl)-6-methoxy-3,3-dimethyl-2,4-dihydro-1H-quinolin-4-yl] acetate

C20H22FNO3 — CID 787374

IUPAC[(2S,4S)-2-(4-fluorophenyl)-6-methoxy-3,3-dimethyl-2,4-dihydro-1H-quinolin-4-yl] acetate
SMILESCOc1ccc2c(c1)[C@@H](OC(C)=O)C(C)(C)[C@H](c1ccc(F)cc1)N2
InChIInChI=1S/C20H22FNO3/c1-12(23)25-19-16-11-15(24-4)9-10-17(16)22-18(20(19,2)3)13-5-7-14(21)8-6-13/h5-11,18-19,22H,1-4H3/t18-,19+/m0/s1
InChIKeyDSAQHSCMMOOKBN-RBUKOAKNSA-N
MW343.40 g/mol
LogP4.63
Rot. Bonds3

About [(2S,4S)-2-(4-fluorophenyl)-6-methoxy-3,3-dimethyl-2,4-dihydro-1H-quinolin-4-yl] acetate

[(2S,4S)-2-(4-fluorophenyl)-6-methoxy-3,3-dimethyl-2,4-dihydro-1H-quinolin-4-yl] acetate (PubChem CID 787374) has the molecular formula C20H22FNO3 and a molecular weight of 343.40 g/mol. Its IUPAC name is [(2S,4S)-2-(4-fluorophenyl)-6-methoxy-3,3-dimethyl-2,4-dihydro-1H-quinolin-4-yl] acetate.

Molecular Properties

Compound Name[(2S,4S)-2-(4-fluorophenyl)-6-methoxy-3,3-dimethyl-2,4-dihydro-1H-quinolin-4-yl] acetate
PubChem CID787374
Molecular FormulaC20H22FNO3
Molecular Weight343.40 g/mol
Exact Mass343.16
IUPAC Name[(2S,4S)-2-(4-fluorophenyl)-6-methoxy-3,3-dimethyl-2,4-dihydro-1H-quinolin-4-yl] acetate
SMILESCOc1ccc2c(c1)[C@@H](OC(C)=O)C(C)(C)[C@H](c1ccc(F)cc1)N2
InChIInChI=1S/C20H22FNO3/c1-12(23)25-19-16-11-15(24-4)9-10-17(16)22-18(20(19,2)3)13-5-7-14(21)8-6-13/h5-11,18-19,22H,1-4H3/t18-,19+/m0/s1
InChIKeyDSAQHSCMMOOKBN-RBUKOAKNSA-N
XLogP4.63
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

6-methoxy-3,3-dimethyl-2-(4-nitrophenyl)-2,4-dihydro-1H-quinolin-4-ol
CID 101435358
(3aS,4R,9bS)-4-(4-fluorophenyl)-8-methoxy-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 11543938
2-(5-methoxy-2-oxo-1,3-dihydroindol-3-yl)propanoic acid
CID 79730196
[(1R)-6-methoxy-2'-oxospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl] acetate
CID 146681991
1-[(4S)-6-(4-fluorophenyl)-4-(6-methoxynaphthalen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 9069795
2-acetyl-7-methoxy-4H-1,4-benzoxazin-3-one
CID 20701063
4-(4-hydroxyphenyl)-6-methoxy-3-propan-2-yl-3,4-dihydro-1H-quinolin-2-one
CID 11243865
(5R)-4-(3,5-dimethoxybenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160154
(2S,3S)-5-methoxy-2,3-dimethyl-2,3-dihydro-1H-indole
CID 71486083
[(3S)-6-methoxy-2-oxo-1,3-dihydroindol-3-yl] 3-(4-fluorophenyl)propanoate
CID 98185240
3-butyl-5-methoxy-1,3-dihydroindol-2-one
CID 103846259
1-(4-fluorophenyl)-7-methoxy-1,2,3,4-tetrahydronaphthalene
CID 138972518

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-2-(4-fluorophenyl)-6-methoxy-3,3-dimethyl-2,4-dihydro-1H-quinolin-4-yl] acetate?
The IUPAC name of [(2S,4S)-2-(4-fluorophenyl)-6-methoxy-3,3-dimethyl-2,4-dihydro-1H-quinolin-4-yl] acetate (CID 787374) is [(2S,4S)-2-(4-fluorophenyl)-6-methoxy-3,3-dimethyl-2,4-dihydro-1H-quinolin-4-yl] acetate.
What is the SMILES notation for [(2S,4S)-2-(4-fluorophenyl)-6-methoxy-3,3-dimethyl-2,4-dihydro-1H-quinolin-4-yl] acetate?
The canonical SMILES for [(2S,4S)-2-(4-fluorophenyl)-6-methoxy-3,3-dimethyl-2,4-dihydro-1H-quinolin-4-yl] acetate is COc1ccc2c(c1)[C@@H](OC(C)=O)C(C)(C)[C@H](c1ccc(F)cc1)N2.
What is the InChIKey of [(2S,4S)-2-(4-fluorophenyl)-6-methoxy-3,3-dimethyl-2,4-dihydro-1H-quinolin-4-yl] acetate?
The InChIKey is DSAQHSCMMOOKBN-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H22FNO3/c1-12(23)25-19-16-11-15(24-4)9-10-17(16)22-18(20(19,2)3)13-5-7-14(21)8-6-13/h5-11,18-19,22H,1-4H3/t18-,19+/m0/s1.
What are the key properties of [(2S,4S)-2-(4-fluorophenyl)-6-methoxy-3,3-dimethyl-2,4-dihydro-1H-quinolin-4-yl] acetate?
[(2S,4S)-2-(4-fluorophenyl)-6-methoxy-3,3-dimethyl-2,4-dihydro-1H-quinolin-4-yl] acetate has a molecular weight of 343.40 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-2-(4-fluorophenyl)-6-methoxy-3,3-dimethyl-2,4-dihydro-1H-quinolin-4-yl] acetate is sourced from PubChem (CID 787374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).