2-chloro-N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-4,5-difluorobenzamide

C27H23ClF2N2O5 — CID 1252374

IUPAC2-chloro-N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-4,5-difluorobenzamide
SMILESCOc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(NC(=O)c2cc(F)c(F)cc2Cl)cc1OC
InChIInChI=1S/C27H23ClF2N2O5/c1-34-23-8-14-5-6-31-22(16(14)11-25(23)36-3)7-15-9-24(35-2)26(37-4)13-21(15)32-27(33)17-10-19(29)20(30)12-18(17)28/h5-6,8-13H,7H2,1-4H3,(H,32,33)
InChIKeyMQRDHLFHHGEFFR-UHFFFAOYSA-N
MW528.94 g/mol
LogP6.04
Rot. Bonds8

About 2-chloro-N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-4,5-difluorobenzamide

2-chloro-N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-4,5-difluorobenzamide (PubChem CID 1252374) has the molecular formula C27H23ClF2N2O5 and a molecular weight of 528.94 g/mol. Its IUPAC name is 2-chloro-N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-4,5-difluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-4,5-difluorobenzamide
PubChem CID1252374
Molecular FormulaC27H23ClF2N2O5
Molecular Weight528.94 g/mol
Exact Mass528.13
IUPAC Name2-chloro-N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-4,5-difluorobenzamide
SMILESCOc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(NC(=O)c2cc(F)c(F)cc2Cl)cc1OC
InChIInChI=1S/C27H23ClF2N2O5/c1-34-23-8-14-5-6-31-22(16(14)11-25(23)36-3)7-15-9-24(35-2)26(37-4)13-21(15)32-27(33)17-10-19(29)20(30)12-18(17)28/h5-6,8-13H,7H2,1-4H3,(H,32,33)
InChIKeyMQRDHLFHHGEFFR-UHFFFAOYSA-N
XLogP6.04
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.94
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-4,5-difluorobenzamide?
The IUPAC name of 2-chloro-N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-4,5-difluorobenzamide (CID 1252374) is 2-chloro-N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-4,5-difluorobenzamide.
What is the SMILES notation for 2-chloro-N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-4,5-difluorobenzamide?
The canonical SMILES for 2-chloro-N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-4,5-difluorobenzamide is COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(NC(=O)c2cc(F)c(F)cc2Cl)cc1OC.
What is the InChIKey of 2-chloro-N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-4,5-difluorobenzamide?
The InChIKey is MQRDHLFHHGEFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF2N2O5/c1-34-23-8-14-5-6-31-22(16(14)11-25(23)36-3)7-15-9-24(35-2)26(37-4)13-21(15)32-27(33)17-10-19(29)20(30)12-18(17)28/h5-6,8-13H,7H2,1-4H3,(H,32,33).
What are the key properties of 2-chloro-N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-4,5-difluorobenzamide?
2-chloro-N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-4,5-difluorobenzamide has a molecular weight of 528.94 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-4,5-difluorobenzamide is sourced from PubChem (CID 1252374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).