4-[(3R)-3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile

C21H19F2N3O2 — CID 97011711

IUPAC4-[(3R)-3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CC[C@@H](N3CCCc4cc(OC(F)F)ccc43)C2=O)cc1
InChIInChI=1S/C21H19F2N3O2/c22-21(23)28-17-7-8-18-15(12-17)2-1-10-26(18)19-9-11-25(20(19)27)16-5-3-14(13-24)4-6-16/h3-8,12,19,21H,1-2,9-11H2/t19-/m1/s1
InChIKeyAWIXGHZMSZHQNB-LJQANCHMSA-N
MW383.40 g/mol
LogP3.72
Rot. Bonds4

About 4-[(3R)-3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile

4-[(3R)-3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile (PubChem CID 97011711) has the molecular formula C21H19F2N3O2 and a molecular weight of 383.40 g/mol. Its IUPAC name is 4-[(3R)-3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3R)-3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile
PubChem CID97011711
Molecular FormulaC21H19F2N3O2
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name4-[(3R)-3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CC[C@@H](N3CCCc4cc(OC(F)F)ccc43)C2=O)cc1
InChIInChI=1S/C21H19F2N3O2/c22-21(23)28-17-7-8-18-15(12-17)2-1-10-26(18)19-9-11-25(20(19)27)16-5-3-14(13-24)4-6-16/h3-8,12,19,21H,1-2,9-11H2/t19-/m1/s1
InChIKeyAWIXGHZMSZHQNB-LJQANCHMSA-N
XLogP3.72
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.72
H-Bond Donors ≤ 50
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

4-[(3S)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]benzenesulfinic acid
CID 58215099
methyl N-[4-[(3S)-3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]phenyl]sulfonylcarbamate;molecular hydrogen
CID 157382543
[1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl] 3-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 71884934
4-[3-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile
CID 86914943
4-[(3R)-3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
CID 58215396
(3S)-3-bromo-1-[4-(difluoromethoxy)phenyl]piperidin-2-one
CID 95362468
4-[3-(2,6-dimethyl-1-oxo-1,4-thiazinan-4-yl)-2-oxopyrrolidin-1-yl]benzonitrile
CID 132971362
4-[(3R)-2-oxo-3-[(4R)-4-propylazepan-1-yl]pyrrolidin-1-yl]benzonitrile
CID 94870898
(Z)-N'-[4-[(3S)-3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]phenyl]sulfonyl-3-hydroxybut-2-enimidamide
CID 135965515
2-[1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]acetic acid
CID 19697197
4-[(3S)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]benzenesulfinate;1,3-thiazol-2-amine
CID 158742916
4-[(3S)-2-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-1-yl]benzonitrile
CID 35870212

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile?
The IUPAC name of 4-[(3R)-3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile (CID 97011711) is 4-[(3R)-3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[(3R)-3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 4-[(3R)-3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile is N#Cc1ccc(N2CC[C@@H](N3CCCc4cc(OC(F)F)ccc43)C2=O)cc1.
What is the InChIKey of 4-[(3R)-3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile?
The InChIKey is AWIXGHZMSZHQNB-LJQANCHMSA-N. The full InChI is InChI=1S/C21H19F2N3O2/c22-21(23)28-17-7-8-18-15(12-17)2-1-10-26(18)19-9-11-25(20(19)27)16-5-3-14(13-24)4-6-16/h3-8,12,19,21H,1-2,9-11H2/t19-/m1/s1.
What are the key properties of 4-[(3R)-3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile?
4-[(3R)-3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile has a molecular weight of 383.40 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 97011711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).