N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-hydroxy-3-methyl-1-oxo-2-pyridin-3-ylisoquinoline-4-carboxamide

C26H22FN3O3 — CID 58286959

IUPACN-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-hydroxy-3-methyl-1-oxo-2-pyridin-3-ylisoquinoline-4-carboxamide
SMILESCc1c(C(=O)N[C@H](c2cccc(F)c2)C2CC2)c2cccc(O)c2c(=O)n1-c1cccnc1
InChIInChI=1S/C26H22FN3O3/c1-15-22(25(32)29-24(16-10-11-16)17-5-2-6-18(27)13-17)20-8-3-9-21(31)23(20)26(33)30(15)19-7-4-12-28-14-19/h2-9,12-14,16,24,31H,10-11H2,1H3,(H,29,32)/t24-/m0/s1
InChIKeyBMYFNNUIRJQMCC-DEOSSOPVSA-N
MW443.48 g/mol
LogP4.42
Rot. Bonds5

About N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-hydroxy-3-methyl-1-oxo-2-pyridin-3-ylisoquinoline-4-carboxamide

N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-hydroxy-3-methyl-1-oxo-2-pyridin-3-ylisoquinoline-4-carboxamide (PubChem CID 58286959) has the molecular formula C26H22FN3O3 and a molecular weight of 443.48 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-hydroxy-3-methyl-1-oxo-2-pyridin-3-ylisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-hydroxy-3-methyl-1-oxo-2-pyridin-3-ylisoquinoline-4-carboxamide
PubChem CID58286959
Molecular FormulaC26H22FN3O3
Molecular Weight443.48 g/mol
Exact Mass443.16
IUPAC NameN-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-hydroxy-3-methyl-1-oxo-2-pyridin-3-ylisoquinoline-4-carboxamide
SMILESCc1c(C(=O)N[C@H](c2cccc(F)c2)C2CC2)c2cccc(O)c2c(=O)n1-c1cccnc1
InChIInChI=1S/C26H22FN3O3/c1-15-22(25(32)29-24(16-10-11-16)17-5-2-6-18(27)13-17)20-8-3-9-21(31)23(20)26(33)30(15)19-7-4-12-28-14-19/h2-9,12-14,16,24,31H,10-11H2,1H3,(H,29,32)/t24-/m0/s1
InChIKeyBMYFNNUIRJQMCC-DEOSSOPVSA-N
XLogP4.42
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-hydroxy-3-methyl-1-oxo-2-pyridin-3-ylisoquinoline-4-carboxamide?
The IUPAC name of N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-hydroxy-3-methyl-1-oxo-2-pyridin-3-ylisoquinoline-4-carboxamide (CID 58286959) is N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-hydroxy-3-methyl-1-oxo-2-pyridin-3-ylisoquinoline-4-carboxamide.
What is the SMILES notation for N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-hydroxy-3-methyl-1-oxo-2-pyridin-3-ylisoquinoline-4-carboxamide?
The canonical SMILES for N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-hydroxy-3-methyl-1-oxo-2-pyridin-3-ylisoquinoline-4-carboxamide is Cc1c(C(=O)N[C@H](c2cccc(F)c2)C2CC2)c2cccc(O)c2c(=O)n1-c1cccnc1.
What is the InChIKey of N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-hydroxy-3-methyl-1-oxo-2-pyridin-3-ylisoquinoline-4-carboxamide?
The InChIKey is BMYFNNUIRJQMCC-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H22FN3O3/c1-15-22(25(32)29-24(16-10-11-16)17-5-2-6-18(27)13-17)20-8-3-9-21(31)23(20)26(33)30(15)19-7-4-12-28-14-19/h2-9,12-14,16,24,31H,10-11H2,1H3,(H,29,32)/t24-/m0/s1.
What are the key properties of N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-hydroxy-3-methyl-1-oxo-2-pyridin-3-ylisoquinoline-4-carboxamide?
N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-hydroxy-3-methyl-1-oxo-2-pyridin-3-ylisoquinoline-4-carboxamide has a molecular weight of 443.48 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-hydroxy-3-methyl-1-oxo-2-pyridin-3-ylisoquinoline-4-carboxamide is sourced from PubChem (CID 58286959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).