benzyl N-[2-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate

C27H28FN3O3 — CID 170387652

IUPACbenzyl N-[2-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate
SMILESCC(C)(NC(=O)OCc1ccccc1)c1cc(OC2[C@H]3CNC[C@@H]23)nc(-c2ccc(F)cc2)c1
InChIInChI=1S/C27H28FN3O3/c1-27(2,31-26(32)33-16-17-6-4-3-5-7-17)19-12-23(18-8-10-20(28)11-9-18)30-24(13-19)34-25-21-14-29-15-22(21)25/h3-13,21-22,25,29H,14-16H2,1-2H3,(H,31,32)/t21-,22+,25?
InChIKeyLQXNZGSFIVMDGO-OFFJZUQKSA-N
MW461.54 g/mol
LogP4.65
Rot. Bonds7

About benzyl N-[2-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate

benzyl N-[2-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate (PubChem CID 170387652) has the molecular formula C27H28FN3O3 and a molecular weight of 461.54 g/mol. Its IUPAC name is benzyl N-[2-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate
PubChem CID170387652
Molecular FormulaC27H28FN3O3
Molecular Weight461.54 g/mol
Exact Mass461.21
IUPAC Namebenzyl N-[2-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate
SMILESCC(C)(NC(=O)OCc1ccccc1)c1cc(OC2[C@H]3CNC[C@@H]23)nc(-c2ccc(F)cc2)c1
InChIInChI=1S/C27H28FN3O3/c1-27(2,31-26(32)33-16-17-6-4-3-5-7-17)19-12-23(18-8-10-20(28)11-9-18)30-24(13-19)34-25-21-14-29-15-22(21)25/h3-13,21-22,25,29H,14-16H2,1-2H3,(H,31,32)/t21-,22+,25?
InChIKeyLQXNZGSFIVMDGO-OFFJZUQKSA-N
XLogP4.65
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl N-[2-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[2-[2-(4-fluorophenyl)-6-[[(1S,5R)-3-[1-pyrimidin-2-yl-3-(triazol-2-ylmethyl)pyrazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-yl]carbamate
CID 175957776
benzyl N-[2-[2-(2,4-difluorophenyl)-6-[[(1R,5S,6S)-1-methyl-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-yl]carbamate
CID 170337417
(1S,5R)-6-[[6-chloro-4-[2-(phenylmethoxycarbonylamino)propan-2-yl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 170323241
benzyl 2-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]-2-methylpyrrolidine-1-carboxylate
CID 170323440
benzyl 6-[[6-(4-fluorophenyl)-4-formyl-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 176893796
tert-butyl (1S,5R)-6-[[6-(1-methylcyclopentyl)-4-[2-(phenylmethoxycarbonylamino)propan-2-yl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175958852
N-[1-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]propyl]-2-methylpropane-2-sulfinamide
CID 170337375
2-[2-(4-fluorophenyl)-6-[[(1S,5R)-3-[(3E)-3-(pyrimidin-2-ylhydrazinylidene)-2-(trifluoromethyl)butanoyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-ylcarbamic acid
CID 170337483
benzyl N-[2-[2-[[(1S,5R)-6-bicyclo[3.1.0]hexanyl]oxy]-1-oxidopyridin-1-ium-4-yl]propan-2-yl]carbamate
CID 170387672
benzyl N-[2-(3-bromophenyl)propan-2-yl]carbamate
CID 58641875
benzyl N-[5-(4-fluorophenyl)-7-(2-hydroxybutan-2-yl)-2-methyl-3H-furo[2,3-c]pyridin-2-yl]carbamate
CID 122501534
benzyl N-[2-[2-(4-cyanophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate
CID 158041779

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate?
The IUPAC name of benzyl N-[2-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate (CID 170387652) is benzyl N-[2-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[2-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[2-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate is CC(C)(NC(=O)OCc1ccccc1)c1cc(OC2[C@H]3CNC[C@@H]23)nc(-c2ccc(F)cc2)c1.
What is the InChIKey of benzyl N-[2-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate?
The InChIKey is LQXNZGSFIVMDGO-OFFJZUQKSA-N. The full InChI is InChI=1S/C27H28FN3O3/c1-27(2,31-26(32)33-16-17-6-4-3-5-7-17)19-12-23(18-8-10-20(28)11-9-18)30-24(13-19)34-25-21-14-29-15-22(21)25/h3-13,21-22,25,29H,14-16H2,1-2H3,(H,31,32)/t21-,22+,25?.
What are the key properties of benzyl N-[2-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate?
benzyl N-[2-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate has a molecular weight of 461.54 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate is sourced from PubChem (CID 170387652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).