1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[4-(hydroxymethyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen

C27H22F2N2O4 — CID 159596550

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[4-(hydroxymethyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[4-(hydroxymethyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen (PubChem CID 159596550) has the molecular formula C27H22F2N2O4 and a molecular weight of 476.48 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[4-(hydroxymethyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[4-(hydroxymethyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen
• PubChem CID: 159596550
• Molecular Formula: C27H22F2N2O4
• Molecular Weight: 476.48 g/mol
• Exact Mass: 476.15
• IUPAC Name: 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[4-(hydroxymethyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen
• SMILES: O=C(Nc1cc2ccccc2c(-c2ccc(CO)cc2)n1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.[H][H]
• InChI: InChI=1S/C27H20F2N2O4.H2/c28-27(29)34-21-10-9-19(14-22(21)35-27)26(11-12-26)25(33)31-23-13-18-3-1-2-4-20(18)24(30-23)17-7-5-16(15-32)6-8-17;/h1-10,13-14,32H,11-12,15H2,(H,30,31,33);1H
• InChIKey: MKXPAQHGYNCDMF-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 80.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.48
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[4-(hydroxymethyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen?

The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[4-(hydroxymethyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen (CID 159596550) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[4-(hydroxymethyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen.

What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[4-(hydroxymethyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen?

The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[4-(hydroxymethyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen is O=C(Nc1cc2ccccc2c(-c2ccc(CO)cc2)n1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.[H][H].

What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[4-(hydroxymethyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen?

The InChIKey is MKXPAQHGYNCDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2N2O4.H2/c28-27(29)34-21-10-9-19(14-22(21)35-27)26(11-12-26)25(33)31-23-13-18-3-1-2-4-20(18)24(30-23)17-7-5-16(15-32)6-8-17;/h1-10,13-14,32H,11-12,15H2,(H,30,31,33);1H.

What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[4-(hydroxymethyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen?

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[4-(hydroxymethyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen has a molecular weight of 476.48 g/mol, XLogP of 5.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[4-(hydroxymethyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen is sourced from PubChem (CID 159596550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).