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

C24H28ClFN4O2 — CID 163277599

IUPAC(2R)-N-[7-chloro-6-[4-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]spiro[2.2]pentane-2-carboxamide
SMILESC[C@@]1(N2CCN(c3cc4cc(NC(=O)[C@@H]5CC56CC6)ncc4cc3Cl)CC2)COC[C@@H]1F
InChIInChI=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
InChIKeyMCRFLGDOHNMYPU-KPDCDPCYSA-N
MW458.97 g/mol
LogP3.88
Rot. Bonds4

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

(2R)-N-[7-chloro-6-[4-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]spiro[2.2]pentane-2-carboxamide (PubChem CID 163277599) has the molecular formula C24H28ClFN4O2 and a molecular weight of 458.97 g/mol. Its IUPAC name is (2R)-N-[7-chloro-6-[4-[(3R,4R)-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-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]spiro[2.2]pentane-2-carboxamide
PubChem CID163277599
Molecular FormulaC24H28ClFN4O2
Molecular Weight458.97 g/mol
Exact Mass458.19
IUPAC Name(2R)-N-[7-chloro-6-[4-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]spiro[2.2]pentane-2-carboxamide
SMILESC[C@@]1(N2CCN(c3cc4cc(NC(=O)[C@@H]5CC56CC6)ncc4cc3Cl)CC2)COC[C@@H]1F
InChIInChI=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
InChIKeyMCRFLGDOHNMYPU-KPDCDPCYSA-N
XLogP3.88
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.97
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[7-chloro-6-[4-[(3R,4R)-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-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]spiro[2.2]pentane-2-carboxamide (CID 163277599) is (2R)-N-[7-chloro-6-[4-[(3R,4R)-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-[(3R,4R)-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-[(3R,4R)-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-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]spiro[2.2]pentane-2-carboxamide?
The InChIKey is MCRFLGDOHNMYPU-KPDCDPCYSA-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-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]spiro[2.2]pentane-2-carboxamide?
(2R)-N-[7-chloro-6-[4-[(3R,4R)-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-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]spiro[2.2]pentane-2-carboxamide is sourced from PubChem (CID 163277599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).