[(5R,12S)-7-amino-5-methyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]-piperidin-1-ylmethanone;6-(difluoromethoxy)-1H-pyridin-2-one

C23H28F2N4O5 — CID 177205271

IUPAC[(5R,12S)-7-amino-5-methyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]-piperidin-1-ylmethanone;6-(difluoromethoxy)-1H-pyridin-2-one
SMILESC[C@H]1OCc2c3c(nc(N)c21)CO[C@H](C(=O)N1CCCCC1)C3.O=c1cccc(OC(F)F)[nH]1
InChIInChI=1S/C17H23N3O3.C6H5F2NO2/c1-10-15-12(8-22-10)11-7-14(23-9-13(11)19-16(15)18)17(21)20-5-3-2-4-6-20;7-6(8)11-5-3-1-2-4(10)9-5/h10,14H,2-9H2,1H3,(H2,18,19);1-3,6H,(H,9,10)/t10-,14+;/m1./s1
InChIKeyRBEDHMVOMPUNHJ-LOSLGVLSSA-N
MW478.50 g/mol
LogP2.69
Rot. Bonds3

About [(5R,12S)-7-amino-5-methyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]-piperidin-1-ylmethanone;6-(difluoromethoxy)-1H-pyridin-2-one

[(5R,12S)-7-amino-5-methyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]-piperidin-1-ylmethanone;6-(difluoromethoxy)-1H-pyridin-2-one (PubChem CID 177205271) has the molecular formula C23H28F2N4O5 and a molecular weight of 478.50 g/mol. Its IUPAC name is [(5R,12S)-7-amino-5-methyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]-piperidin-1-ylmethanone;6-(difluoromethoxy)-1H-pyridin-2-one.

Molecular Properties

Compound Name[(5R,12S)-7-amino-5-methyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]-piperidin-1-ylmethanone;6-(difluoromethoxy)-1H-pyridin-2-one
PubChem CID177205271
Molecular FormulaC23H28F2N4O5
Molecular Weight478.50 g/mol
Exact Mass478.20
IUPAC Name[(5R,12S)-7-amino-5-methyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]-piperidin-1-ylmethanone;6-(difluoromethoxy)-1H-pyridin-2-one
SMILESC[C@H]1OCc2c3c(nc(N)c21)CO[C@H](C(=O)N1CCCCC1)C3.O=c1cccc(OC(F)F)[nH]1
InChIInChI=1S/C17H23N3O3.C6H5F2NO2/c1-10-15-12(8-22-10)11-7-14(23-9-13(11)19-16(15)18)17(21)20-5-3-2-4-6-20;7-6(8)11-5-3-1-2-4(10)9-5/h10,14H,2-9H2,1H3,(H2,18,19);1-3,6H,(H,9,10)/t10-,14+;/m1./s1
InChIKeyRBEDHMVOMPUNHJ-LOSLGVLSSA-N
XLogP2.69
TPSA119.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(5R,12S)-7-amino-5-methyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]-piperidin-1-ylmethanone;6-(difluoromethoxy)-1H-pyridin-2-one with MolForge

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Launch Full Analysis

Related Compounds

7-amino-N-methyl-N-pentyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-triene-12-carboxamide;3-(trifluoromethyl)phenol
CID 177204903
[(4aS,9bS)-7-(trifluoromethyl)-3,4,4a,9b-tetrahydro-2H-[1]benzofuro[3,2-b]pyridin-1-yl]-[(12R)-7-amino-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]methanone
CID 177204923
(3R)-3-fluoropiperidine-1-carbaldehyde;(5R)-5-methyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-7-amine;propane;6-(trifluoromethyl)-1H-pyridin-2-one
CID 177204933
7-amino-N-(5-aminopentyl)-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-triene-12-carboxamide;ethane;3-(trifluoromethyl)phenol
CID 177205008
tert-butyl N-[(12R)-12-[(2S,7S)-12-(trifluoromethyl)-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-triene-3-carbonyl]-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-7-yl]carbamate
CID 177205115
tert-butyl N-[(12R)-12-[(4aS,10bS)-8-(trifluoromethyl)-2,3,4,4a,6,10b-hexahydroisochromeno[4,3-b]pyridine-1-carbonyl]-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-7-yl]carbamate
CID 177205198
[(5R,12R)-7-amino-5-methyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]-[(2S,7S)-12-(difluoromethoxy)-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-trien-3-yl]methanone
CID 177205245
tert-butyl N-[12-(piperidine-1-carbonyl)-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-7-yl]carbamate;ethane;1-methoxy-3-(trifluoromethyl)cyclohexa-1,3-diene
CID 177205251
[(3R,8R)-4-amino-3-methyl-1,3,6,7,8,9-hexahydrofuro[3,4-c][1,7]naphthyridin-8-yl]-[(2S,7S)-12-(trifluoromethyl)-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-trien-3-yl]methanone
CID 177205273
[(5R,12R)-7-amino-5,12-dimethyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]-[(2S,7S,9R)-9-methyl-12-(trifluoromethyl)-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-trien-3-yl]methanone
CID 177205297
[(5S,12S)-7-amino-5-ethyl-5-methyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]-[(2R,7R)-11-(difluoromethoxy)-8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),10,12-trien-3-yl]methanone
CID 177205331
(4-amino-1,3,6,7,8,9-hexahydrofuro[3,4-c][1,7]naphthyridin-8-yl)-(3,6-dihydro-2H-pyridin-1-yl)methanone;6-(trifluoromethyl)-1H-pyridin-2-one
CID 177205368

Frequently Asked Questions

What is the IUPAC name of [(5R,12S)-7-amino-5-methyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]-piperidin-1-ylmethanone;6-(difluoromethoxy)-1H-pyridin-2-one?
The IUPAC name of [(5R,12S)-7-amino-5-methyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]-piperidin-1-ylmethanone;6-(difluoromethoxy)-1H-pyridin-2-one (CID 177205271) is [(5R,12S)-7-amino-5-methyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]-piperidin-1-ylmethanone;6-(difluoromethoxy)-1H-pyridin-2-one.
What is the SMILES notation for [(5R,12S)-7-amino-5-methyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]-piperidin-1-ylmethanone;6-(difluoromethoxy)-1H-pyridin-2-one?
The canonical SMILES for [(5R,12S)-7-amino-5-methyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]-piperidin-1-ylmethanone;6-(difluoromethoxy)-1H-pyridin-2-one is C[C@H]1OCc2c3c(nc(N)c21)CO[C@H](C(=O)N1CCCCC1)C3.O=c1cccc(OC(F)F)[nH]1.
What is the InChIKey of [(5R,12S)-7-amino-5-methyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]-piperidin-1-ylmethanone;6-(difluoromethoxy)-1H-pyridin-2-one?
The InChIKey is RBEDHMVOMPUNHJ-LOSLGVLSSA-N. The full InChI is InChI=1S/C17H23N3O3.C6H5F2NO2/c1-10-15-12(8-22-10)11-7-14(23-9-13(11)19-16(15)18)17(21)20-5-3-2-4-6-20;7-6(8)11-5-3-1-2-4(10)9-5/h10,14H,2-9H2,1H3,(H2,18,19);1-3,6H,(H,9,10)/t10-,14+;/m1./s1.
What are the key properties of [(5R,12S)-7-amino-5-methyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]-piperidin-1-ylmethanone;6-(difluoromethoxy)-1H-pyridin-2-one?
[(5R,12S)-7-amino-5-methyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]-piperidin-1-ylmethanone;6-(difluoromethoxy)-1H-pyridin-2-one has a molecular weight of 478.50 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,12S)-7-amino-5-methyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]-piperidin-1-ylmethanone;6-(difluoromethoxy)-1H-pyridin-2-one is sourced from PubChem (CID 177205271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).