5-chloro-N-(1,1-dioxothiolan-3-yl)-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide

C14H16ClFN2O3S — CID 136547126

IUPAC5-chloro-N-(1,1-dioxothiolan-3-yl)-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)N1CCc2c(Cl)cc(F)cc2C1
InChIInChI=1S/C14H16ClFN2O3S/c15-13-6-10(16)5-9-7-18(3-1-12(9)13)14(19)17-11-2-4-22(20,21)8-11/h5-6,11H,1-4,7-8H2,(H,17,19)
InChIKeyCMEFAPZKRZBKLO-UHFFFAOYSA-N
MW346.81 g/mol
LogP1.73
Rot. Bonds1

About 5-chloro-N-(1,1-dioxothiolan-3-yl)-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide

5-chloro-N-(1,1-dioxothiolan-3-yl)-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 136547126) has the molecular formula C14H16ClFN2O3S and a molecular weight of 346.81 g/mol. Its IUPAC name is 5-chloro-N-(1,1-dioxothiolan-3-yl)-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(1,1-dioxothiolan-3-yl)-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID136547126
Molecular FormulaC14H16ClFN2O3S
Molecular Weight346.81 g/mol
Exact Mass346.06
IUPAC Name5-chloro-N-(1,1-dioxothiolan-3-yl)-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)N1CCc2c(Cl)cc(F)cc2C1
InChIInChI=1S/C14H16ClFN2O3S/c15-13-6-10(16)5-9-7-18(3-1-12(9)13)14(19)17-11-2-4-22(20,21)8-11/h5-6,11H,1-4,7-8H2,(H,17,19)
InChIKeyCMEFAPZKRZBKLO-UHFFFAOYSA-N
XLogP1.73
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-chloro-N-(1,1-dioxothiolan-3-yl)-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide with MolForge

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Related Compounds

4-(3-chloro-4-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 113109711
N-[(3S)-1,1-dioxothiolan-3-yl]-7-methoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide
CID 95335063
N-(1,1-dioxothiolan-3-yl)pyrrolidine-1-carboxamide
CID 47127958
4-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 113107862
N-[(3S)-1,1-dioxothiolan-3-yl]azepane-1-carboxamide
CID 2424807
4-[2-(4-chlorophenyl)ethyl]-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 113109681
N-[(3S)-1,1-dioxothiolan-3-yl]-4-phenylpiperazine-1-carboxamide
CID 94017270
3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259712
(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3R)-1,1-dioxothiolan-3-yl]methanone
CID 97007021
N-(1,1-dioxothiolan-3-yl)-4-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113109699
N-(1,1-dioxothiolan-3-yl)-4-(2-morpholin-4-ylethyl)piperazine-1-carboxamide
CID 113105920
(3R)-3-acetamido-N-[(3R)-1,1-dioxothiolan-3-yl]piperidine-1-carboxamide
CID 95271977

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(1,1-dioxothiolan-3-yl)-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 5-chloro-N-(1,1-dioxothiolan-3-yl)-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 136547126) is 5-chloro-N-(1,1-dioxothiolan-3-yl)-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 5-chloro-N-(1,1-dioxothiolan-3-yl)-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 5-chloro-N-(1,1-dioxothiolan-3-yl)-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide is O=C(NC1CCS(=O)(=O)C1)N1CCc2c(Cl)cc(F)cc2C1.
What is the InChIKey of 5-chloro-N-(1,1-dioxothiolan-3-yl)-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is CMEFAPZKRZBKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2O3S/c15-13-6-10(16)5-9-7-18(3-1-12(9)13)14(19)17-11-2-4-22(20,21)8-11/h5-6,11H,1-4,7-8H2,(H,17,19).
What are the key properties of 5-chloro-N-(1,1-dioxothiolan-3-yl)-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide?
5-chloro-N-(1,1-dioxothiolan-3-yl)-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 346.81 g/mol, XLogP of 1.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(1,1-dioxothiolan-3-yl)-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 136547126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).