N-[(1R)-1-(4-chloro-3-fluorophenyl)propyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide

C24H25ClFN3O2 — CID 73335564

IUPACN-[(1R)-1-(4-chloro-3-fluorophenyl)propyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide
SMILESCC[C@@H](NC(=O)c1ccc2cnc(NC3CCOCC3)cc2c1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C24H25ClFN3O2/c1-2-22(15-5-6-20(25)21(26)12-15)29-24(30)16-3-4-17-14-27-23(13-18(17)11-16)28-19-7-9-31-10-8-19/h3-6,11-14,19,22H,2,7-10H2,1H3,(H,27,28)(H,29,30)/t22-/m1/s1
InChIKeyPQBOEVFVXNDSJY-JOCHJYFZSA-N
MW441.93 g/mol
LogP5.50
Rot. Bonds6

About N-[(1R)-1-(4-chloro-3-fluorophenyl)propyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide

N-[(1R)-1-(4-chloro-3-fluorophenyl)propyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide (PubChem CID 73335564) has the molecular formula C24H25ClFN3O2 and a molecular weight of 441.93 g/mol. Its IUPAC name is N-[(1R)-1-(4-chloro-3-fluorophenyl)propyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-chloro-3-fluorophenyl)propyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide
PubChem CID73335564
Molecular FormulaC24H25ClFN3O2
Molecular Weight441.93 g/mol
Exact Mass441.16
IUPAC NameN-[(1R)-1-(4-chloro-3-fluorophenyl)propyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide
SMILESCC[C@@H](NC(=O)c1ccc2cnc(NC3CCOCC3)cc2c1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C24H25ClFN3O2/c1-2-22(15-5-6-20(25)21(26)12-15)29-24(30)16-3-4-17-14-27-23(13-18(17)11-16)28-19-7-9-31-10-8-19/h3-6,11-14,19,22H,2,7-10H2,1H3,(H,27,28)(H,29,30)/t22-/m1/s1
InChIKeyPQBOEVFVXNDSJY-JOCHJYFZSA-N
XLogP5.50
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.93
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-chloro-3-fluorophenyl)propyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide?
The IUPAC name of N-[(1R)-1-(4-chloro-3-fluorophenyl)propyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide (CID 73335564) is N-[(1R)-1-(4-chloro-3-fluorophenyl)propyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide.
What is the SMILES notation for N-[(1R)-1-(4-chloro-3-fluorophenyl)propyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide?
The canonical SMILES for N-[(1R)-1-(4-chloro-3-fluorophenyl)propyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide is CC[C@@H](NC(=O)c1ccc2cnc(NC3CCOCC3)cc2c1)c1ccc(Cl)c(F)c1.
What is the InChIKey of N-[(1R)-1-(4-chloro-3-fluorophenyl)propyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide?
The InChIKey is PQBOEVFVXNDSJY-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H25ClFN3O2/c1-2-22(15-5-6-20(25)21(26)12-15)29-24(30)16-3-4-17-14-27-23(13-18(17)11-16)28-19-7-9-31-10-8-19/h3-6,11-14,19,22H,2,7-10H2,1H3,(H,27,28)(H,29,30)/t22-/m1/s1.
What are the key properties of N-[(1R)-1-(4-chloro-3-fluorophenyl)propyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide?
N-[(1R)-1-(4-chloro-3-fluorophenyl)propyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide has a molecular weight of 441.93 g/mol, XLogP of 5.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-chloro-3-fluorophenyl)propyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide is sourced from PubChem (CID 73335564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).