methyl 2-[4-chloro-2-[(1S)-5,6-difluoro-2-pyrimidin-4-yloxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetate

C23H18ClF2N3O6 — CID 118387627

IUPACmethyl 2-[4-chloro-2-[(1S)-5,6-difluoro-2-pyrimidin-4-yloxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(Cl)cc1[C@@H]1c2ccc(F)c(F)c2CCN1OC(=O)Oc1ccncn1
InChIInChI=1S/C23H18ClF2N3O6/c1-32-20(30)11-33-18-5-2-13(24)10-16(18)22-15-3-4-17(25)21(26)14(15)7-9-29(22)35-23(31)34-19-6-8-27-12-28-19/h2-6,8,10,12,22H,7,9,11H2,1H3/t22-/m0/s1
InChIKeyBMTTUTKORHZYLX-QFIPXVFZSA-N
MW505.86 g/mol
LogP4.04
Rot. Bonds6

About methyl 2-[4-chloro-2-[(1S)-5,6-difluoro-2-pyrimidin-4-yloxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetate

methyl 2-[4-chloro-2-[(1S)-5,6-difluoro-2-pyrimidin-4-yloxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetate (PubChem CID 118387627) has the molecular formula C23H18ClF2N3O6 and a molecular weight of 505.86 g/mol. Its IUPAC name is methyl 2-[4-chloro-2-[(1S)-5,6-difluoro-2-pyrimidin-4-yloxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-chloro-2-[(1S)-5,6-difluoro-2-pyrimidin-4-yloxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetate
PubChem CID118387627
Molecular FormulaC23H18ClF2N3O6
Molecular Weight505.86 g/mol
Exact Mass505.09
IUPAC Namemethyl 2-[4-chloro-2-[(1S)-5,6-difluoro-2-pyrimidin-4-yloxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(Cl)cc1[C@@H]1c2ccc(F)c(F)c2CCN1OC(=O)Oc1ccncn1
InChIInChI=1S/C23H18ClF2N3O6/c1-32-20(30)11-33-18-5-2-13(24)10-16(18)22-15-3-4-17(25)21(26)14(15)7-9-29(22)35-23(31)34-19-6-8-27-12-28-19/h2-6,8,10,12,22H,7,9,11H2,1H3/t22-/m0/s1
InChIKeyBMTTUTKORHZYLX-QFIPXVFZSA-N
XLogP4.04
TPSA100.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.86
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-[4-chloro-2-[(1S)-5,6-difluoro-2-pyrimidin-4-yloxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetate with MolForge

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Related Compounds

2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(2-methylpyrazol-3-yl)methoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387705
2-[4-chloro-2-[2-[(2-chlorophenyl)methoxycarbonyloxy]-5-fluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387643
2-[4-chloro-2-[2-[(2,3-difluorophenyl)methoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387628
2-[4-chloro-2-[2-[(2-fluorophenyl)methoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387435
2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(3-fluorophenyl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66654127
2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(4-methylpyrazol-1-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66653785
2-[4-chloro-2-[(1S)-2-(1,3-thiazol-2-ylmethoxycarbonyloxy)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387510
2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(1-methylindazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66654325
2-[2-[(1S)-2-(1,3-benzoxazol-2-ylmethoxycarbonyl)-5,6-difluoro-3,4-dihydro-1H-isoquinolin-1-yl]-4-chlorophenoxy]acetic acid
CID 66656312
2-[4-chloro-2-[(1S)-2-[(4-methyl-1,2-oxazol-3-yl)methoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387669
2-[4-chloro-2-[(1S)-6-fluoro-2-[2-(3-fluorophenyl)ethoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387358
1,3-benzoxazol-2-yl (1S)-1-[5-chloro-2-(2-methoxy-2-oxoethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66656226

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-chloro-2-[(1S)-5,6-difluoro-2-pyrimidin-4-yloxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-chloro-2-[(1S)-5,6-difluoro-2-pyrimidin-4-yloxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetate (CID 118387627) is methyl 2-[4-chloro-2-[(1S)-5,6-difluoro-2-pyrimidin-4-yloxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-chloro-2-[(1S)-5,6-difluoro-2-pyrimidin-4-yloxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-chloro-2-[(1S)-5,6-difluoro-2-pyrimidin-4-yloxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetate is COC(=O)COc1ccc(Cl)cc1[C@@H]1c2ccc(F)c(F)c2CCN1OC(=O)Oc1ccncn1.
What is the InChIKey of methyl 2-[4-chloro-2-[(1S)-5,6-difluoro-2-pyrimidin-4-yloxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetate?
The InChIKey is BMTTUTKORHZYLX-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H18ClF2N3O6/c1-32-20(30)11-33-18-5-2-13(24)10-16(18)22-15-3-4-17(25)21(26)14(15)7-9-29(22)35-23(31)34-19-6-8-27-12-28-19/h2-6,8,10,12,22H,7,9,11H2,1H3/t22-/m0/s1.
What are the key properties of methyl 2-[4-chloro-2-[(1S)-5,6-difluoro-2-pyrimidin-4-yloxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetate?
methyl 2-[4-chloro-2-[(1S)-5,6-difluoro-2-pyrimidin-4-yloxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetate has a molecular weight of 505.86 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-chloro-2-[(1S)-5,6-difluoro-2-pyrimidin-4-yloxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetate is sourced from PubChem (CID 118387627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).