(2R)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]spiro[2.2]pentane-2-carboxamide

C24H28ClFN4O2 — CID 163277582

About (2R)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]spiro[2.2]pentane-2-carboxamide

(2R)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]spiro[2.2]pentane-2-carboxamide (PubChem CID 163277582) has the molecular formula C24H28ClFN4O2 and a molecular weight of 458.97 g/mol. Its IUPAC name is (2R)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]spiro[2.2]pentane-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]spiro[2.2]pentane-2-carboxamide
• PubChem CID: 163277582
• Molecular Formula: C24H28ClFN4O2
• Molecular Weight: 458.97 g/mol
• Exact Mass: 458.19
• IUPAC Name: (2R)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]spiro[2.2]pentane-2-carboxamide
• SMILES: C[C@]1(N2CCN(c3cc4cc(NC(=O)[C@@H]5CC56CC6)ncc4cc3Cl)CC2)COC[C@H]1F
• InChI: InChI=1S/C24H28ClFN4O2/c1-23(14-32-13-20(23)26)30-6-4-29(5-7-30)19-9-15-10-21(27-12-16(15)8-18(19)25)28-22(31)17-11-24(17)2-3-24/h8-10,12,17,20H,2-7,11,13-14H2,1H3,(H,27,28,31)/t17-,20+,23-/m0/s1
• InChIKey: MCRFLGDOHNMYPU-WGGBDISSSA-N
• XLogP: 3.88
• TPSA: 57.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.97
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]spiro[2.2]pentane-2-carboxamide?

The IUPAC name of (2R)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]spiro[2.2]pentane-2-carboxamide (CID 163277582) is (2R)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]spiro[2.2]pentane-2-carboxamide.

What is the SMILES notation for (2R)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]spiro[2.2]pentane-2-carboxamide?

The canonical SMILES for (2R)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]spiro[2.2]pentane-2-carboxamide is C[C@]1(N2CCN(c3cc4cc(NC(=O)[C@@H]5CC56CC6)ncc4cc3Cl)CC2)COC[C@H]1F.

What is the InChIKey of (2R)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]spiro[2.2]pentane-2-carboxamide?

The InChIKey is MCRFLGDOHNMYPU-WGGBDISSSA-N. The full InChI is InChI=1S/C24H28ClFN4O2/c1-23(14-32-13-20(23)26)30-6-4-29(5-7-30)19-9-15-10-21(27-12-16(15)8-18(19)25)28-22(31)17-11-24(17)2-3-24/h8-10,12,17,20H,2-7,11,13-14H2,1H3,(H,27,28,31)/t17-,20+,23-/m0/s1.

What are the key properties of (2R)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]spiro[2.2]pentane-2-carboxamide?

(2R)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]spiro[2.2]pentane-2-carboxamide has a molecular weight of 458.97 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]spiro[2.2]pentane-2-carboxamide is sourced from PubChem (CID 163277582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).