N-[2-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]ethyl]-4-fluorobenzamide

C25H32FN3O3 — CID 58870103

IUPACN-[2-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]ethyl]-4-fluorobenzamide
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(CCNC(=O)c3ccc(F)cc3)CC1)O[C@H]2CN
InChIInChI=1S/C25H32FN3O3/c1-16-2-7-20-21(24(16)30)14-22(32-23(20)15-27)17-8-11-29(12-9-17)13-10-28-25(31)18-3-5-19(26)6-4-18/h2-7,17,22-23,30H,8-15,27H2,1H3,(H,28,31)/t22-,23-/m0/s1
InChIKeyYRNYJWRGFDFXDT-GOTSBHOMSA-N
MW441.55 g/mol
LogP2.92
Rot. Bonds6

About N-[2-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]ethyl]-4-fluorobenzamide

N-[2-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]ethyl]-4-fluorobenzamide (PubChem CID 58870103) has the molecular formula C25H32FN3O3 and a molecular weight of 441.55 g/mol. Its IUPAC name is N-[2-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]ethyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]ethyl]-4-fluorobenzamide
PubChem CID58870103
Molecular FormulaC25H32FN3O3
Molecular Weight441.55 g/mol
Exact Mass441.24
IUPAC NameN-[2-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]ethyl]-4-fluorobenzamide
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(CCNC(=O)c3ccc(F)cc3)CC1)O[C@H]2CN
InChIInChI=1S/C25H32FN3O3/c1-16-2-7-20-21(24(16)30)14-22(32-23(20)15-27)17-8-11-29(12-9-17)13-10-28-25(31)18-3-5-19(26)6-4-18/h2-7,17,22-23,30H,8-15,27H2,1H3,(H,28,31)/t22-,23-/m0/s1
InChIKeyYRNYJWRGFDFXDT-GOTSBHOMSA-N
XLogP2.92
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-hydroxynaphthalen-1-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 70692285
N-[2-[2-(3-fluorophenyl)-5-methyl-4-(1-methylpiperidin-4-yl)oxyphenyl]ethyl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
CID 145970339
N-[2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]ethyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide
CID 171343945
(1R,3S)-1-(ethylaminomethyl)-6-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol
CID 11503599
(1R,3S)-1-(aminomethyl)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol
CID 11562430
(1R,3S)-1-(aminomethyl)-3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol
CID 11574540
(1R,3S)-1-(aminomethyl)-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol
CID 11589086
(1R,3S)-1-(aminomethyl)-3-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol
CID 11611079
(1R,3S)-1-(aminomethyl)-3-[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol
CID 11626604
(1R,3S)-3-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-6-methyl-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-5-ol
CID 11661642
(1R,3S)-1-(aminomethyl)-3-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol
CID 11704086
N,N-diethyl-4-(7-fluorospiro[2,4-dihydro-1H-naphthalene-3,4'-piperidine]-1-yl)-3-hydroxybenzamide
CID 11955861

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]ethyl]-4-fluorobenzamide?
The IUPAC name of N-[2-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]ethyl]-4-fluorobenzamide (CID 58870103) is N-[2-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]ethyl]-4-fluorobenzamide.
What is the SMILES notation for N-[2-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]ethyl]-4-fluorobenzamide?
The canonical SMILES for N-[2-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]ethyl]-4-fluorobenzamide is Cc1ccc2c(c1O)C[C@@H](C1CCN(CCNC(=O)c3ccc(F)cc3)CC1)O[C@H]2CN.
What is the InChIKey of N-[2-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]ethyl]-4-fluorobenzamide?
The InChIKey is YRNYJWRGFDFXDT-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H32FN3O3/c1-16-2-7-20-21(24(16)30)14-22(32-23(20)15-27)17-8-11-29(12-9-17)13-10-28-25(31)18-3-5-19(26)6-4-18/h2-7,17,22-23,30H,8-15,27H2,1H3,(H,28,31)/t22-,23-/m0/s1.
What are the key properties of N-[2-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]ethyl]-4-fluorobenzamide?
N-[2-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]ethyl]-4-fluorobenzamide has a molecular weight of 441.55 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]ethyl]-4-fluorobenzamide is sourced from PubChem (CID 58870103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).