N-[(2R)-3-[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-fluoro-1-oxo-2H-isoquinoline-4-carboxamide

C25H27ClFN3O4 — CID 59295984

IUPACN-[(2R)-3-[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-fluoro-1-oxo-2H-isoquinoline-4-carboxamide
SMILESCc1cc(Cl)ccc1OC1CCN(C[C@H](O)CNC(=O)c2c[nH]c(=O)c3cc(F)ccc23)CC1
InChIInChI=1S/C25H27ClFN3O4/c1-15-10-16(26)2-5-23(15)34-19-6-8-30(9-7-19)14-18(31)12-28-25(33)22-13-29-24(32)21-11-17(27)3-4-20(21)22/h2-5,10-11,13,18-19,31H,6-9,12,14H2,1H3,(H,28,33)(H,29,32)/t18-/m1/s1
InChIKeyIKBGPCPPFWCFRO-GOSISDBHSA-N
MW487.96 g/mol
LogP3.26
Rot. Bonds7

About N-[(2R)-3-[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-fluoro-1-oxo-2H-isoquinoline-4-carboxamide

N-[(2R)-3-[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-fluoro-1-oxo-2H-isoquinoline-4-carboxamide (PubChem CID 59295984) has the molecular formula C25H27ClFN3O4 and a molecular weight of 487.96 g/mol. Its IUPAC name is N-[(2R)-3-[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-fluoro-1-oxo-2H-isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-fluoro-1-oxo-2H-isoquinoline-4-carboxamide
PubChem CID59295984
Molecular FormulaC25H27ClFN3O4
Molecular Weight487.96 g/mol
Exact Mass487.17
IUPAC NameN-[(2R)-3-[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-fluoro-1-oxo-2H-isoquinoline-4-carboxamide
SMILESCc1cc(Cl)ccc1OC1CCN(C[C@H](O)CNC(=O)c2c[nH]c(=O)c3cc(F)ccc23)CC1
InChIInChI=1S/C25H27ClFN3O4/c1-15-10-16(26)2-5-23(15)34-19-6-8-30(9-7-19)14-18(31)12-28-25(33)22-13-29-24(32)21-11-17(27)3-4-20(21)22/h2-5,10-11,13,18-19,31H,6-9,12,14H2,1H3,(H,28,33)(H,29,32)/t18-/m1/s1
InChIKeyIKBGPCPPFWCFRO-GOSISDBHSA-N
XLogP3.26
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.96
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-fluoro-1-oxo-2H-isoquinoline-4-carboxamide?
The IUPAC name of N-[(2R)-3-[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-fluoro-1-oxo-2H-isoquinoline-4-carboxamide (CID 59295984) is N-[(2R)-3-[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-fluoro-1-oxo-2H-isoquinoline-4-carboxamide.
What is the SMILES notation for N-[(2R)-3-[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-fluoro-1-oxo-2H-isoquinoline-4-carboxamide?
The canonical SMILES for N-[(2R)-3-[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-fluoro-1-oxo-2H-isoquinoline-4-carboxamide is Cc1cc(Cl)ccc1OC1CCN(C[C@H](O)CNC(=O)c2c[nH]c(=O)c3cc(F)ccc23)CC1.
What is the InChIKey of N-[(2R)-3-[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-fluoro-1-oxo-2H-isoquinoline-4-carboxamide?
The InChIKey is IKBGPCPPFWCFRO-GOSISDBHSA-N. The full InChI is InChI=1S/C25H27ClFN3O4/c1-15-10-16(26)2-5-23(15)34-19-6-8-30(9-7-19)14-18(31)12-28-25(33)22-13-29-24(32)21-11-17(27)3-4-20(21)22/h2-5,10-11,13,18-19,31H,6-9,12,14H2,1H3,(H,28,33)(H,29,32)/t18-/m1/s1.
What are the key properties of N-[(2R)-3-[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-fluoro-1-oxo-2H-isoquinoline-4-carboxamide?
N-[(2R)-3-[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-fluoro-1-oxo-2H-isoquinoline-4-carboxamide has a molecular weight of 487.96 g/mol, XLogP of 3.26, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-fluoro-1-oxo-2H-isoquinoline-4-carboxamide is sourced from PubChem (CID 59295984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).