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

C27H36FN3O3 — CID 58870024

IUPACN-[4-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]-4-fluorobenzamide
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(CCC(C)NC(=O)c3ccc(F)cc3)CC1)O[C@H]2CN
InChIInChI=1S/C27H36FN3O3/c1-17-3-8-22-23(26(17)32)15-24(34-25(22)16-29)19-10-13-31(14-11-19)12-9-18(2)30-27(33)20-4-6-21(28)7-5-20/h3-8,18-19,24-25,32H,9-16,29H2,1-2H3,(H,30,33)/t18?,24-,25-/m0/s1
InChIKeyMJGWSOZOTWHZBI-MQTLACETSA-N
MW469.60 g/mol
LogP3.70
Rot. Bonds7

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

N-[4-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]-4-fluorobenzamide (PubChem CID 58870024) has the molecular formula C27H36FN3O3 and a molecular weight of 469.60 g/mol. Its IUPAC name is N-[4-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]-4-fluorobenzamide
PubChem CID58870024
Molecular FormulaC27H36FN3O3
Molecular Weight469.60 g/mol
Exact Mass469.27
IUPAC NameN-[4-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]-4-fluorobenzamide
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(CCC(C)NC(=O)c3ccc(F)cc3)CC1)O[C@H]2CN
InChIInChI=1S/C27H36FN3O3/c1-17-3-8-22-23(26(17)32)15-24(34-25(22)16-29)19-10-13-31(14-11-19)12-9-18(2)30-27(33)20-4-6-21(28)7-5-20/h3-8,18-19,24-25,32H,9-16,29H2,1-2H3,(H,30,33)/t18?,24-,25-/m0/s1
InChIKeyMJGWSOZOTWHZBI-MQTLACETSA-N
XLogP3.70
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.60
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[4-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]-4-fluorobenzamide (CID 58870024) is N-[4-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[4-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[4-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]-4-fluorobenzamide is Cc1ccc2c(c1O)C[C@@H](C1CCN(CCC(C)NC(=O)c3ccc(F)cc3)CC1)O[C@H]2CN.
What is the InChIKey of N-[4-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]-4-fluorobenzamide?
The InChIKey is MJGWSOZOTWHZBI-MQTLACETSA-N. The full InChI is InChI=1S/C27H36FN3O3/c1-17-3-8-22-23(26(17)32)15-24(34-25(22)16-29)19-10-13-31(14-11-19)12-9-18(2)30-27(33)20-4-6-21(28)7-5-20/h3-8,18-19,24-25,32H,9-16,29H2,1-2H3,(H,30,33)/t18?,24-,25-/m0/s1.
What are the key properties of N-[4-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]-4-fluorobenzamide?
N-[4-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]-4-fluorobenzamide has a molecular weight of 469.60 g/mol, XLogP of 3.70, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 58870024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).