N-[(2R)-3-[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-8-fluoro-1-oxo-2H-isoquinoline-4-carboxamide

C25H27ClFN3O4 — CID 59295968

IUPACN-[(2R)-3-[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-8-fluoro-1-oxo-2H-isoquinoline-4-carboxamide
SMILESCc1cc(Cl)ccc1OC1CCN(C[C@H](O)CNC(=O)c2c[nH]c(=O)c3c(F)cccc23)CC1
InChIInChI=1S/C25H27ClFN3O4/c1-15-11-16(26)5-6-22(15)34-18-7-9-30(10-8-18)14-17(31)12-28-24(32)20-13-29-25(33)23-19(20)3-2-4-21(23)27/h2-6,11,13,17-18,31H,7-10,12,14H2,1H3,(H,28,32)(H,29,33)/t17-/m1/s1
InChIKeyGWVFJNPANMKQSY-QGZVFWFLSA-N
MW487.96 g/mol
LogP3.26
Rot. Bonds7

About N-[(2R)-3-[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-8-fluoro-1-oxo-2H-isoquinoline-4-carboxamide

N-[(2R)-3-[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-8-fluoro-1-oxo-2H-isoquinoline-4-carboxamide (PubChem CID 59295968) 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]-8-fluoro-1-oxo-2H-isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-8-fluoro-1-oxo-2H-isoquinoline-4-carboxamide
PubChem CID59295968
Molecular FormulaC25H27ClFN3O4
Molecular Weight487.96 g/mol
Exact Mass487.17
IUPAC NameN-[(2R)-3-[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-8-fluoro-1-oxo-2H-isoquinoline-4-carboxamide
SMILESCc1cc(Cl)ccc1OC1CCN(C[C@H](O)CNC(=O)c2c[nH]c(=O)c3c(F)cccc23)CC1
InChIInChI=1S/C25H27ClFN3O4/c1-15-11-16(26)5-6-22(15)34-18-7-9-30(10-8-18)14-17(31)12-28-24(32)20-13-29-25(33)23-19(20)3-2-4-21(23)27/h2-6,11,13,17-18,31H,7-10,12,14H2,1H3,(H,28,32)(H,29,33)/t17-/m1/s1
InChIKeyGWVFJNPANMKQSY-QGZVFWFLSA-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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Related Compounds

N-[(2R)-3-[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-6-fluoro-1-oxo-2H-isoquinoline-4-carboxamide
CID 59296002
N-[(2R)-3-[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-methylsulfonyl-1-oxo-2H-isoquinoline-4-carboxamide
CID 59296077
N-[(2R)-3-[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 59296066
N-[(2R)-3-[4-[3,4-dichloro-2-(cyclopropylcarbamoyl)phenoxy]piperidin-1-yl]-2-hydroxypropyl]-1-oxo-2H-isoquinoline-4-carboxamide
CID 59296040
N-[(2R)-3-[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-6-methylsulfonyl-1-oxo-2H-isoquinoline-4-carboxamide
CID 59295928
N-[(2R)-2-hydroxy-3-[4-(4-methylsulfinylphenoxy)piperidin-1-yl]propyl]-1-oxo-2H-isoquinoline-4-carboxamide
CID 142274571
N-[(2R)-3-[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]-2-methylpropyl]-6-methylsulfinyl-1-oxo-2H-isoquinoline-4-carboxamide
CID 157265546
N-[3-[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 91504567
2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoic acid
CID 11226087
N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 91510380
N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-oxo-1H-quinoline-4-carboxamide
CID 59295994
2,4-dichloro-N-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]benzamide
CID 95304469

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-8-fluoro-1-oxo-2H-isoquinoline-4-carboxamide?
The IUPAC name of N-[(2R)-3-[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-8-fluoro-1-oxo-2H-isoquinoline-4-carboxamide (CID 59295968) is N-[(2R)-3-[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-8-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]-8-fluoro-1-oxo-2H-isoquinoline-4-carboxamide?
The canonical SMILES for N-[(2R)-3-[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-8-fluoro-1-oxo-2H-isoquinoline-4-carboxamide is Cc1cc(Cl)ccc1OC1CCN(C[C@H](O)CNC(=O)c2c[nH]c(=O)c3c(F)cccc23)CC1.
What is the InChIKey of N-[(2R)-3-[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-8-fluoro-1-oxo-2H-isoquinoline-4-carboxamide?
The InChIKey is GWVFJNPANMKQSY-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H27ClFN3O4/c1-15-11-16(26)5-6-22(15)34-18-7-9-30(10-8-18)14-17(31)12-28-24(32)20-13-29-25(33)23-19(20)3-2-4-21(23)27/h2-6,11,13,17-18,31H,7-10,12,14H2,1H3,(H,28,32)(H,29,33)/t17-/m1/s1.
What are the key properties of N-[(2R)-3-[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-8-fluoro-1-oxo-2H-isoquinoline-4-carboxamide?
N-[(2R)-3-[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-8-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]-8-fluoro-1-oxo-2H-isoquinoline-4-carboxamide is sourced from PubChem (CID 59295968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).