N-[(2S)-3-[5-chloro-8-fluoro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylmethyl)pyridine-4-carboxamide

C27H30ClFN4O4 — CID 157391612

About N-[(2S)-3-[5-chloro-8-fluoro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylmethyl)pyridine-4-carboxamide

N-[(2S)-3-[5-chloro-8-fluoro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylmethyl)pyridine-4-carboxamide (PubChem CID 157391612) has the molecular formula C27H30ClFN4O4 and a molecular weight of 529.01 g/mol. Its IUPAC name is N-[(2S)-3-[5-chloro-8-fluoro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylmethyl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-[5-chloro-8-fluoro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylmethyl)pyridine-4-carboxamide
• PubChem CID: 157391612
• Molecular Formula: C27H30ClFN4O4
• Molecular Weight: 529.01 g/mol
• Exact Mass: 528.19
• IUPAC Name: N-[(2S)-3-[5-chloro-8-fluoro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylmethyl)pyridine-4-carboxamide
• SMILES: O=C(NC[C@H](O)CN1CCc2c(Cl)c(OCc3cnco3)cc(F)c2C1)c1ccnc(CC2CCC2)c1
• InChI: InChI=1S/C27H30ClFN4O4/c28-26-22-5-7-33(14-23(22)24(29)10-25(26)36-15-21-12-30-16-37-21)13-20(34)11-32-27(35)18-4-6-31-19(9-18)8-17-2-1-3-17/h4,6,9-10,12,16-17,20,34H,1-3,5,7-8,11,13-15H2,(H,32,35)/t20-/m0/s1
• InChIKey: BMBNQVTWPGWJQE-FQEVSTJZSA-N
• XLogP: 3.93
• TPSA: 100.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.01
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[5-chloro-8-fluoro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylmethyl)pyridine-4-carboxamide?

The IUPAC name of N-[(2S)-3-[5-chloro-8-fluoro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylmethyl)pyridine-4-carboxamide (CID 157391612) is N-[(2S)-3-[5-chloro-8-fluoro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylmethyl)pyridine-4-carboxamide.

What is the SMILES notation for N-[(2S)-3-[5-chloro-8-fluoro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylmethyl)pyridine-4-carboxamide?

The canonical SMILES for N-[(2S)-3-[5-chloro-8-fluoro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylmethyl)pyridine-4-carboxamide is O=C(NC[C@H](O)CN1CCc2c(Cl)c(OCc3cnco3)cc(F)c2C1)c1ccnc(CC2CCC2)c1.

What is the InChIKey of N-[(2S)-3-[5-chloro-8-fluoro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylmethyl)pyridine-4-carboxamide?

The InChIKey is BMBNQVTWPGWJQE-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H30ClFN4O4/c28-26-22-5-7-33(14-23(22)24(29)10-25(26)36-15-21-12-30-16-37-21)13-20(34)11-32-27(35)18-4-6-31-19(9-18)8-17-2-1-3-17/h4,6,9-10,12,16-17,20,34H,1-3,5,7-8,11,13-15H2,(H,32,35)/t20-/m0/s1.

What are the key properties of N-[(2S)-3-[5-chloro-8-fluoro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylmethyl)pyridine-4-carboxamide?

N-[(2S)-3-[5-chloro-8-fluoro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylmethyl)pyridine-4-carboxamide has a molecular weight of 529.01 g/mol, XLogP of 3.93, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-[5-chloro-8-fluoro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylmethyl)pyridine-4-carboxamide is sourced from PubChem (CID 157391612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).