N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide

C23H23ClFN3O3 — CID 73335357

IUPACN-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide
SMILESO=C(N[C@H](CO)c1ccc(Cl)c(F)c1)c1ccc2cnc(NC3CCOCC3)cc2c1
InChIInChI=1S/C23H23ClFN3O3/c24-19-4-3-14(10-20(19)25)21(13-29)28-23(30)15-1-2-16-12-26-22(11-17(16)9-15)27-18-5-7-31-8-6-18/h1-4,9-12,18,21,29H,5-8,13H2,(H,26,27)(H,28,30)/t21-/m1/s1
InChIKeyRDDDPIGPOLUCED-OAQYLSRUSA-N
MW443.91 g/mol
LogP4.08
Rot. Bonds6

About N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide

N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide (PubChem CID 73335357) has the molecular formula C23H23ClFN3O3 and a molecular weight of 443.91 g/mol. Its IUPAC name is N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide
PubChem CID73335357
Molecular FormulaC23H23ClFN3O3
Molecular Weight443.91 g/mol
Exact Mass443.14
IUPAC NameN-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide
SMILESO=C(N[C@H](CO)c1ccc(Cl)c(F)c1)c1ccc2cnc(NC3CCOCC3)cc2c1
InChIInChI=1S/C23H23ClFN3O3/c24-19-4-3-14(10-20(19)25)21(13-29)28-23(30)15-1-2-16-12-26-22(11-17(16)9-15)27-18-5-7-31-8-6-18/h1-4,9-12,18,21,29H,5-8,13H2,(H,26,27)(H,28,30)/t21-/m1/s1
InChIKeyRDDDPIGPOLUCED-OAQYLSRUSA-N
XLogP4.08
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.91
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-7-(oxan-4-ylamino)-1,6-naphthyridine-2-carboxamide
CID 73336033
1-[1-(4-Chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)-4-pyridinyl]pyridin-2-one
CID 89807408
3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(oxan-4-yl)benzamide
CID 67975023
3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-fluoro-4-methyl-N-(oxan-4-yl)benzamide
CID 71115281
4-(2-amino-5-pyridin-4-yl-3-pyridinyl)-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 118045453
4-(2-amino-5-pyridin-4-yl-3-pyridinyl)-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 118045548
4-[2-amino-5-(2-oxopiperidin-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045601
4-[2-amino-5-(4-hydroxycyclohexyl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045724
4-(2-amino-5-(6-oxopiperidin-3-yl)pyridin-3-yl)-N-((S)-1-(3-chlorophenyl)-2-hydroxyethyl)-2-fluorobenzamide
CID 118045961
4-[2-amino-5-(3-methyl-4-pyridinyl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 118046044
2-[1-(4-chlorophenyl)-2-hydroxyethyl]-6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one
CID 155510958
3-(Tetrahydro-pyran-4-ylamino)-isoquinoline-6-carboxylic acid [(R)-1-(4-chloro-3-fluoro-phenyl)-propyl]-amide
CID 73335564

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide?
The IUPAC name of N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide (CID 73335357) is N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide is O=C(N[C@H](CO)c1ccc(Cl)c(F)c1)c1ccc2cnc(NC3CCOCC3)cc2c1.
What is the InChIKey of N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide?
The InChIKey is RDDDPIGPOLUCED-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H23ClFN3O3/c24-19-4-3-14(10-20(19)25)21(13-29)28-23(30)15-1-2-16-12-26-22(11-17(16)9-15)27-18-5-7-31-8-6-18/h1-4,9-12,18,21,29H,5-8,13H2,(H,26,27)(H,28,30)/t21-/m1/s1.
What are the key properties of N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide?
N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide has a molecular weight of 443.91 g/mol, XLogP of 4.08, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide is sourced from PubChem (CID 73335357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).