[(1R,10S,11R,12S)-11-benzyl-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N-[(2-chlorophenyl)methyl]carbamate

C28H33ClN2O3 — CID 71729151

IUPAC[(1R,10S,11R,12S)-11-benzyl-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N-[(2-chlorophenyl)methyl]carbamate
SMILESO=C(NCc1ccccc1Cl)O[C@H]1CC[C@@]23CCCN2C(=O)CCC[C@H]3[C@H]1Cc1ccccc1
InChIInChI=1S/C28H33ClN2O3/c29-24-12-5-4-10-21(24)19-30-27(33)34-25-14-16-28-15-7-17-31(28)26(32)13-6-11-23(28)22(25)18-20-8-2-1-3-9-20/h1-5,8-10,12,22-23,25H,6-7,11,13-19H2,(H,30,33)/t22-,23+,25+,28-/m1/s1
InChIKeyHPWXZBLLCXIGMF-HBBPXBARSA-N
MW481.04 g/mol
LogP5.75
Rot. Bonds5

About [(1R,10S,11R,12S)-11-benzyl-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N-[(2-chlorophenyl)methyl]carbamate

[(1R,10S,11R,12S)-11-benzyl-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N-[(2-chlorophenyl)methyl]carbamate (PubChem CID 71729151) has the molecular formula C28H33ClN2O3 and a molecular weight of 481.04 g/mol. Its IUPAC name is [(1R,10S,11R,12S)-11-benzyl-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N-[(2-chlorophenyl)methyl]carbamate.

Molecular Properties

Compound Name[(1R,10S,11R,12S)-11-benzyl-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N-[(2-chlorophenyl)methyl]carbamate
PubChem CID71729151
Molecular FormulaC28H33ClN2O3
Molecular Weight481.04 g/mol
Exact Mass480.22
IUPAC Name[(1R,10S,11R,12S)-11-benzyl-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N-[(2-chlorophenyl)methyl]carbamate
SMILESO=C(NCc1ccccc1Cl)O[C@H]1CC[C@@]23CCCN2C(=O)CCC[C@H]3[C@H]1Cc1ccccc1
InChIInChI=1S/C28H33ClN2O3/c29-24-12-5-4-10-21(24)19-30-27(33)34-25-14-16-28-15-7-17-31(28)26(32)13-6-11-23(28)22(25)18-20-8-2-1-3-9-20/h1-5,8-10,12,22-23,25H,6-7,11,13-19H2,(H,30,33)/t22-,23+,25+,28-/m1/s1
InChIKeyHPWXZBLLCXIGMF-HBBPXBARSA-N
XLogP5.75
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.04
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1R,10S,11R,12S)-11-benzyl-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N-[(2-chlorophenyl)methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,10S,11R,12S)-11-benzyl-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N-[(2-chlorophenyl)methyl]carbamate?
The IUPAC name of [(1R,10S,11R,12S)-11-benzyl-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N-[(2-chlorophenyl)methyl]carbamate (CID 71729151) is [(1R,10S,11R,12S)-11-benzyl-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N-[(2-chlorophenyl)methyl]carbamate.
What is the SMILES notation for [(1R,10S,11R,12S)-11-benzyl-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N-[(2-chlorophenyl)methyl]carbamate?
The canonical SMILES for [(1R,10S,11R,12S)-11-benzyl-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N-[(2-chlorophenyl)methyl]carbamate is O=C(NCc1ccccc1Cl)O[C@H]1CC[C@@]23CCCN2C(=O)CCC[C@H]3[C@H]1Cc1ccccc1.
What is the InChIKey of [(1R,10S,11R,12S)-11-benzyl-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N-[(2-chlorophenyl)methyl]carbamate?
The InChIKey is HPWXZBLLCXIGMF-HBBPXBARSA-N. The full InChI is InChI=1S/C28H33ClN2O3/c29-24-12-5-4-10-21(24)19-30-27(33)34-25-14-16-28-15-7-17-31(28)26(32)13-6-11-23(28)22(25)18-20-8-2-1-3-9-20/h1-5,8-10,12,22-23,25H,6-7,11,13-19H2,(H,30,33)/t22-,23+,25+,28-/m1/s1.
What are the key properties of [(1R,10S,11R,12S)-11-benzyl-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N-[(2-chlorophenyl)methyl]carbamate?
[(1R,10S,11R,12S)-11-benzyl-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N-[(2-chlorophenyl)methyl]carbamate has a molecular weight of 481.04 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,10S,11R,12S)-11-benzyl-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N-[(2-chlorophenyl)methyl]carbamate is sourced from PubChem (CID 71729151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).