5-[2-(cyclopropylmethyl)-1-oxoisoquinolin-6-yl]oxy-N-[3,3-difluoro-1-(oxan-4-yl)piperidin-4-yl]-2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzamide

C36H41F3N4O5 — CID 123968915

IUPAC5-[2-(cyclopropylmethyl)-1-oxoisoquinolin-6-yl]oxy-N-[3,3-difluoro-1-(oxan-4-yl)piperidin-4-yl]-2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzamide
SMILESCC1CC(=O)N(Cc2cc(F)c(C(=O)NC3CCN(C4CCOCC4)CC3(F)F)cc2Oc2ccc3c(=O)n(CC4CC4)ccc3c2)C1
InChIInChI=1S/C36H41F3N4O5/c1-22-14-33(44)43(18-22)20-25-16-30(37)29(34(45)40-32-7-11-42(21-36(32,38)39)26-8-12-47-13-9-26)17-31(25)48-27-4-5-28-24(15-27)6-10-41(35(28)46)19-23-2-3-23/h4-6,10,15-17,22-23,26,32H,2-3,7-9,11-14,18-21H2,1H3,(H,40,45)
InChIKeySVRRMGLKNVLOEX-UHFFFAOYSA-N
MW666.74 g/mol
LogP5.33
Rot. Bonds9

About 5-[2-(cyclopropylmethyl)-1-oxoisoquinolin-6-yl]oxy-N-[3,3-difluoro-1-(oxan-4-yl)piperidin-4-yl]-2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzamide

5-[2-(cyclopropylmethyl)-1-oxoisoquinolin-6-yl]oxy-N-[3,3-difluoro-1-(oxan-4-yl)piperidin-4-yl]-2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzamide (PubChem CID 123968915) has the molecular formula C36H41F3N4O5 and a molecular weight of 666.74 g/mol. Its IUPAC name is 5-[2-(cyclopropylmethyl)-1-oxoisoquinolin-6-yl]oxy-N-[3,3-difluoro-1-(oxan-4-yl)piperidin-4-yl]-2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzamide.

Molecular Properties

Compound Name5-[2-(cyclopropylmethyl)-1-oxoisoquinolin-6-yl]oxy-N-[3,3-difluoro-1-(oxan-4-yl)piperidin-4-yl]-2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzamide
PubChem CID123968915
Molecular FormulaC36H41F3N4O5
Molecular Weight666.74 g/mol
Exact Mass666.30
IUPAC Name5-[2-(cyclopropylmethyl)-1-oxoisoquinolin-6-yl]oxy-N-[3,3-difluoro-1-(oxan-4-yl)piperidin-4-yl]-2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzamide
SMILESCC1CC(=O)N(Cc2cc(F)c(C(=O)NC3CCN(C4CCOCC4)CC3(F)F)cc2Oc2ccc3c(=O)n(CC4CC4)ccc3c2)C1
InChIInChI=1S/C36H41F3N4O5/c1-22-14-33(44)43(18-22)20-25-16-30(37)29(34(45)40-32-7-11-42(21-36(32,38)39)26-8-12-47-13-9-26)17-31(25)48-27-4-5-28-24(15-27)6-10-41(35(28)46)19-23-2-3-23/h4-6,10,15-17,22-23,26,32H,2-3,7-9,11-14,18-21H2,1H3,(H,40,45)
InChIKeySVRRMGLKNVLOEX-UHFFFAOYSA-N
XLogP5.33
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.74
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[2-(cyclopropylmethyl)-1-oxoisoquinolin-6-yl]oxy-N-[3,3-difluoro-1-(oxan-4-yl)piperidin-4-yl]-2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzamide with MolForge

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Related Compounds

US20230348426, Example 478
CID 169319095
US20230348426, Example 700
CID 169319323
US20230348426, Example 456
CID 169490336
(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-N-methyl-4-[5-(2-phenylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pyrrolidine-2-carboxamide
CID 155511048
(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-[5-(2-cyclopropylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylpyrrolidine-2-carboxamide
CID 155545015
N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-oxo-1,3-dihydroisoquinolin-2-yl]methyl]phenyl]ethyl]acetamide
CID 118940151
N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-oxo-1,3-dihydroisoquinolin-2-yl]methyl]phenyl]ethyl]propanamide
CID 118940424
US20230348426, Example 699
CID 169318957
US20230348426, Example 698
CID 169319355
US20230348426, Example 457
CID 169490337
US10421743, Example 1
CID 154584039
N-cyclopropyl-3-({1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl}methoxy)benzamide
CID 50847004

Frequently Asked Questions

What is the IUPAC name of 5-[2-(cyclopropylmethyl)-1-oxoisoquinolin-6-yl]oxy-N-[3,3-difluoro-1-(oxan-4-yl)piperidin-4-yl]-2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzamide?
The IUPAC name of 5-[2-(cyclopropylmethyl)-1-oxoisoquinolin-6-yl]oxy-N-[3,3-difluoro-1-(oxan-4-yl)piperidin-4-yl]-2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzamide (CID 123968915) is 5-[2-(cyclopropylmethyl)-1-oxoisoquinolin-6-yl]oxy-N-[3,3-difluoro-1-(oxan-4-yl)piperidin-4-yl]-2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzamide.
What is the SMILES notation for 5-[2-(cyclopropylmethyl)-1-oxoisoquinolin-6-yl]oxy-N-[3,3-difluoro-1-(oxan-4-yl)piperidin-4-yl]-2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzamide?
The canonical SMILES for 5-[2-(cyclopropylmethyl)-1-oxoisoquinolin-6-yl]oxy-N-[3,3-difluoro-1-(oxan-4-yl)piperidin-4-yl]-2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzamide is CC1CC(=O)N(Cc2cc(F)c(C(=O)NC3CCN(C4CCOCC4)CC3(F)F)cc2Oc2ccc3c(=O)n(CC4CC4)ccc3c2)C1.
What is the InChIKey of 5-[2-(cyclopropylmethyl)-1-oxoisoquinolin-6-yl]oxy-N-[3,3-difluoro-1-(oxan-4-yl)piperidin-4-yl]-2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzamide?
The InChIKey is SVRRMGLKNVLOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F3N4O5/c1-22-14-33(44)43(18-22)20-25-16-30(37)29(34(45)40-32-7-11-42(21-36(32,38)39)26-8-12-47-13-9-26)17-31(25)48-27-4-5-28-24(15-27)6-10-41(35(28)46)19-23-2-3-23/h4-6,10,15-17,22-23,26,32H,2-3,7-9,11-14,18-21H2,1H3,(H,40,45).
What are the key properties of 5-[2-(cyclopropylmethyl)-1-oxoisoquinolin-6-yl]oxy-N-[3,3-difluoro-1-(oxan-4-yl)piperidin-4-yl]-2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzamide?
5-[2-(cyclopropylmethyl)-1-oxoisoquinolin-6-yl]oxy-N-[3,3-difluoro-1-(oxan-4-yl)piperidin-4-yl]-2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzamide has a molecular weight of 666.74 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(cyclopropylmethyl)-1-oxoisoquinolin-6-yl]oxy-N-[3,3-difluoro-1-(oxan-4-yl)piperidin-4-yl]-2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzamide is sourced from PubChem (CID 123968915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).