(2S)-2-amino-2-(3-chlorophenyl)-N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methylacetamide

C21H18ClF2N3O3 — CID 166526602

IUPAC(2S)-2-amino-2-(3-chlorophenyl)-N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methylacetamide
SMILESCN(C(=O)[C@@H](N)c1cccc(Cl)c1)[C@@H]1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21
InChIInChI=1S/C21H18ClF2N3O3/c1-27(21(29)19(25)10-3-2-4-11(22)5-10)17-9-30-8-16-18(17)12-6-14(23)15(24)7-13(12)20(28)26-16/h2-7,17,19H,8-9,25H2,1H3,(H,26,28)/t17-,19+/m1/s1
InChIKeyJMNDFUXBPOVVOW-MJGOQNOKSA-N
MW433.84 g/mol
LogP3.19
Rot. Bonds3

About (2S)-2-amino-2-(3-chlorophenyl)-N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methylacetamide

(2S)-2-amino-2-(3-chlorophenyl)-N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methylacetamide (PubChem CID 166526602) has the molecular formula C21H18ClF2N3O3 and a molecular weight of 433.84 g/mol. Its IUPAC name is (2S)-2-amino-2-(3-chlorophenyl)-N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name(2S)-2-amino-2-(3-chlorophenyl)-N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methylacetamide
PubChem CID166526602
Molecular FormulaC21H18ClF2N3O3
Molecular Weight433.84 g/mol
Exact Mass433.10
IUPAC Name(2S)-2-amino-2-(3-chlorophenyl)-N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methylacetamide
SMILESCN(C(=O)[C@@H](N)c1cccc(Cl)c1)[C@@H]1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21
InChIInChI=1S/C21H18ClF2N3O3/c1-27(21(29)19(25)10-3-2-4-11(22)5-10)17-9-30-8-16-18(17)12-6-14(23)15(24)7-13(12)20(28)26-16/h2-7,17,19H,8-9,25H2,1H3,(H,26,28)/t17-,19+/m1/s1
InChIKeyJMNDFUXBPOVVOW-MJGOQNOKSA-N
XLogP3.19
TPSA88.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.84
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-2-(3-chlorophenyl)-N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methylacetamide with MolForge

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Related Compounds

2-amino-2-(3-chlorophenyl)-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methylacetamide
CID 166526576
N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-(3-fluorophenyl)-N-methylbenzamide
CID 167525062
3-bromo-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-4-fluoro-N-methylbenzamide
CID 166526199
N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-5,6-difluoro-N-methyl-2,3-dihydro-1H-indene-2-carboxamide
CID 166526595
1-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-(4-fluoro-3-methylphenyl)-1-methylurea
CID 156504518
5-chloro-N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methyl-6-oxo-1H-pyridine-3-carboxamide
CID 166526835
N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-(2-hydroxypropan-2-yl)-N-methylbenzamide
CID 166526393
N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-(3-fluorophenoxy)-N-methylbenzamide
CID 166526093
N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-(3-fluorophenoxy)-N-methylbenzamide
CID 166526297
4-chloro-N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-6-fluoro-N-methyl-1H-indole-2-carboxamide
CID 166526738
N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-(4-fluorophenoxy)-N-methylbenzamide
CID 166526345
4-(difluoromethyl)-N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-5-fluoro-N-methyl-1H-indole-2-carboxamide
CID 166526011

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(3-chlorophenyl)-N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methylacetamide?
The IUPAC name of (2S)-2-amino-2-(3-chlorophenyl)-N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methylacetamide (CID 166526602) is (2S)-2-amino-2-(3-chlorophenyl)-N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methylacetamide.
What is the SMILES notation for (2S)-2-amino-2-(3-chlorophenyl)-N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methylacetamide?
The canonical SMILES for (2S)-2-amino-2-(3-chlorophenyl)-N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methylacetamide is CN(C(=O)[C@@H](N)c1cccc(Cl)c1)[C@@H]1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21.
What is the InChIKey of (2S)-2-amino-2-(3-chlorophenyl)-N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methylacetamide?
The InChIKey is JMNDFUXBPOVVOW-MJGOQNOKSA-N. The full InChI is InChI=1S/C21H18ClF2N3O3/c1-27(21(29)19(25)10-3-2-4-11(22)5-10)17-9-30-8-16-18(17)12-6-14(23)15(24)7-13(12)20(28)26-16/h2-7,17,19H,8-9,25H2,1H3,(H,26,28)/t17-,19+/m1/s1.
What are the key properties of (2S)-2-amino-2-(3-chlorophenyl)-N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methylacetamide?
(2S)-2-amino-2-(3-chlorophenyl)-N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methylacetamide has a molecular weight of 433.84 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(3-chlorophenyl)-N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methylacetamide is sourced from PubChem (CID 166526602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).