N-[(3R,4R)-6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-1,3-dihydroquinolin-3-yl]-N-methylcarbamate

C17H13ClF3N2O3- — CID 57362097

IUPACN-[(3R,4R)-6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-1,3-dihydroquinolin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)[O-])[C@H]1C(=O)Nc2ccc(Cl)cc2[C@@]1(C#CC1CC1)C(F)(F)F
InChIInChI=1S/C17H14ClF3N2O3/c1-23(15(25)26)13-14(24)22-12-5-4-10(18)8-11(12)16(13,17(19,20)21)7-6-9-2-3-9/h4-5,8-9,13H,2-3H2,1H3,(H,22,24)(H,25,26)/p-1/t13-,16+/m0/s1
InChIKeyJWVAFKWQDCFSSW-XJKSGUPXSA-M
MW385.75 g/mol
LogP2.15
Rot. Bonds1

About N-[(3R,4R)-6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-1,3-dihydroquinolin-3-yl]-N-methylcarbamate

N-[(3R,4R)-6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-1,3-dihydroquinolin-3-yl]-N-methylcarbamate (PubChem CID 57362097) has the molecular formula C17H13ClF3N2O3- and a molecular weight of 385.75 g/mol. Its IUPAC name is N-[(3R,4R)-6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-1,3-dihydroquinolin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound NameN-[(3R,4R)-6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-1,3-dihydroquinolin-3-yl]-N-methylcarbamate
PubChem CID57362097
Molecular FormulaC17H13ClF3N2O3-
Molecular Weight385.75 g/mol
Exact Mass385.06
IUPAC NameN-[(3R,4R)-6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-1,3-dihydroquinolin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)[O-])[C@H]1C(=O)Nc2ccc(Cl)cc2[C@@]1(C#CC1CC1)C(F)(F)F
InChIInChI=1S/C17H14ClF3N2O3/c1-23(15(25)26)13-14(24)22-12-5-4-10(18)8-11(12)16(13,17(19,20)21)7-6-9-2-3-9/h4-5,8-9,13H,2-3H2,1H3,(H,22,24)(H,25,26)/p-1/t13-,16+/m0/s1
InChIKeyJWVAFKWQDCFSSW-XJKSGUPXSA-M
XLogP2.15
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.75
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[(3R,4R)-6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-1,3-dihydroquinolin-3-yl]-N-methylcarbamate with MolForge

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Related Compounds

6-chloro-4-(2-cyclopropylethynyl)-3-methyl-4-(trifluoromethyl)-1,3-dihydroquinolin-2-one
CID 20671905
7-chloro-5-(2-cyclopropylethynyl)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one
CID 22013716
7-chloro-5-(2-cyclopropylethynyl)-3-propyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
CID 18387398
(E)-but-2-enedioic acid;(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 175206874
2,6-dichloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-quinazoline
CID 20829776
6-chloro-4-(2-cyclopropylethynyl)-3-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)-1H-quinazolin-2-one
CID 11854333
(4S)-6-chloro-4-(2-cyclopropylethynyl)-2-methylidene-4-(trifluoromethyl)-1H-3,1-benzoxazine
CID 167538689
(3R,5R)-5-(2-cyclopropylethynyl)-7-fluoro-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
CID 101111669
(4S)-6-chloro-4-(2-cyclopropylethynyl)-1-ethyl-4-(trifluoromethyl)-3H-quinazolin-2-one
CID 58652347
4-[(S)-amino(fluoro)methyl]-6-chloro-4-(2-cyclopropylethynyl)-1H-3,1-benzoxazin-2-one
CID 143212091
6-chloro-4-(2-cyclopropylethynyl)-1-methyl-4-(trifluoromethyl)-3H-quinolin-2-one
CID 59947991
propan-2-yl 7-chloro-2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate
CID 5327811

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-1,3-dihydroquinolin-3-yl]-N-methylcarbamate?
The IUPAC name of N-[(3R,4R)-6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-1,3-dihydroquinolin-3-yl]-N-methylcarbamate (CID 57362097) is N-[(3R,4R)-6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-1,3-dihydroquinolin-3-yl]-N-methylcarbamate.
What is the SMILES notation for N-[(3R,4R)-6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-1,3-dihydroquinolin-3-yl]-N-methylcarbamate?
The canonical SMILES for N-[(3R,4R)-6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-1,3-dihydroquinolin-3-yl]-N-methylcarbamate is CN(C(=O)[O-])[C@H]1C(=O)Nc2ccc(Cl)cc2[C@@]1(C#CC1CC1)C(F)(F)F.
What is the InChIKey of N-[(3R,4R)-6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-1,3-dihydroquinolin-3-yl]-N-methylcarbamate?
The InChIKey is JWVAFKWQDCFSSW-XJKSGUPXSA-M. The full InChI is InChI=1S/C17H14ClF3N2O3/c1-23(15(25)26)13-14(24)22-12-5-4-10(18)8-11(12)16(13,17(19,20)21)7-6-9-2-3-9/h4-5,8-9,13H,2-3H2,1H3,(H,22,24)(H,25,26)/p-1/t13-,16+/m0/s1.
What are the key properties of N-[(3R,4R)-6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-1,3-dihydroquinolin-3-yl]-N-methylcarbamate?
N-[(3R,4R)-6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-1,3-dihydroquinolin-3-yl]-N-methylcarbamate has a molecular weight of 385.75 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-1,3-dihydroquinolin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 57362097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).