N-[1-(4-chloro-3-fluorophenyl)-2-hydroxypropyl]-3-(2-hydroxyethylamino)isoquinoline-6-carboxamide

C21H21ClFN3O3 — CID 144584465

IUPACN-[1-(4-chloro-3-fluorophenyl)-2-hydroxypropyl]-3-(2-hydroxyethylamino)isoquinoline-6-carboxamide
SMILESCC(O)C(NC(=O)c1ccc2cnc(NCCO)cc2c1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C21H21ClFN3O3/c1-12(28)20(13-4-5-17(22)18(23)9-13)26-21(29)14-2-3-15-11-25-19(24-6-7-27)10-16(15)8-14/h2-5,8-12,20,27-28H,6-7H2,1H3,(H,24,25)(H,26,29)
InChIKeyMOZXDVXTPAAFKM-UHFFFAOYSA-N
MW417.87 g/mol
LogP3.28
Rot. Bonds7

About N-[1-(4-chloro-3-fluorophenyl)-2-hydroxypropyl]-3-(2-hydroxyethylamino)isoquinoline-6-carboxamide

N-[1-(4-chloro-3-fluorophenyl)-2-hydroxypropyl]-3-(2-hydroxyethylamino)isoquinoline-6-carboxamide (PubChem CID 144584465) has the molecular formula C21H21ClFN3O3 and a molecular weight of 417.87 g/mol. Its IUPAC name is N-[1-(4-chloro-3-fluorophenyl)-2-hydroxypropyl]-3-(2-hydroxyethylamino)isoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[1-(4-chloro-3-fluorophenyl)-2-hydroxypropyl]-3-(2-hydroxyethylamino)isoquinoline-6-carboxamide
PubChem CID144584465
Molecular FormulaC21H21ClFN3O3
Molecular Weight417.87 g/mol
Exact Mass417.13
IUPAC NameN-[1-(4-chloro-3-fluorophenyl)-2-hydroxypropyl]-3-(2-hydroxyethylamino)isoquinoline-6-carboxamide
SMILESCC(O)C(NC(=O)c1ccc2cnc(NCCO)cc2c1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C21H21ClFN3O3/c1-12(28)20(13-4-5-17(22)18(23)9-13)26-21(29)14-2-3-15-11-25-19(24-6-7-27)10-16(15)8-14/h2-5,8-12,20,27-28H,6-7H2,1H3,(H,24,25)(H,26,29)
InChIKeyMOZXDVXTPAAFKM-UHFFFAOYSA-N
XLogP3.28
TPSA94.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chloro-3-fluorophenyl)-2-hydroxypropyl]-3-(2-hydroxyethylamino)isoquinoline-6-carboxamide?
The IUPAC name of N-[1-(4-chloro-3-fluorophenyl)-2-hydroxypropyl]-3-(2-hydroxyethylamino)isoquinoline-6-carboxamide (CID 144584465) is N-[1-(4-chloro-3-fluorophenyl)-2-hydroxypropyl]-3-(2-hydroxyethylamino)isoquinoline-6-carboxamide.
What is the SMILES notation for N-[1-(4-chloro-3-fluorophenyl)-2-hydroxypropyl]-3-(2-hydroxyethylamino)isoquinoline-6-carboxamide?
The canonical SMILES for N-[1-(4-chloro-3-fluorophenyl)-2-hydroxypropyl]-3-(2-hydroxyethylamino)isoquinoline-6-carboxamide is CC(O)C(NC(=O)c1ccc2cnc(NCCO)cc2c1)c1ccc(Cl)c(F)c1.
What is the InChIKey of N-[1-(4-chloro-3-fluorophenyl)-2-hydroxypropyl]-3-(2-hydroxyethylamino)isoquinoline-6-carboxamide?
The InChIKey is MOZXDVXTPAAFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O3/c1-12(28)20(13-4-5-17(22)18(23)9-13)26-21(29)14-2-3-15-11-25-19(24-6-7-27)10-16(15)8-14/h2-5,8-12,20,27-28H,6-7H2,1H3,(H,24,25)(H,26,29).
What are the key properties of N-[1-(4-chloro-3-fluorophenyl)-2-hydroxypropyl]-3-(2-hydroxyethylamino)isoquinoline-6-carboxamide?
N-[1-(4-chloro-3-fluorophenyl)-2-hydroxypropyl]-3-(2-hydroxyethylamino)isoquinoline-6-carboxamide has a molecular weight of 417.87 g/mol, XLogP of 3.28, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chloro-3-fluorophenyl)-2-hydroxypropyl]-3-(2-hydroxyethylamino)isoquinoline-6-carboxamide is sourced from PubChem (CID 144584465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).