(1R,10S,11R,12S)-12-amino-11-benzyl-5-azatricyclo[8.4.0.01,5]tetradecan-6-one

C20H28N2O — CID 71729218

IUPAC(1R,10S,11R,12S)-12-amino-11-benzyl-5-azatricyclo[8.4.0.01,5]tetradecan-6-one
SMILESN[C@H]1CC[C@@]23CCCN2C(=O)CCC[C@H]3[C@H]1Cc1ccccc1
InChIInChI=1S/C20H28N2O/c21-18-10-12-20-11-5-13-22(20)19(23)9-4-8-17(20)16(18)14-15-6-2-1-3-7-15/h1-3,6-7,16-18H,4-5,8-14,21H2/t16-,17+,18+,20-/m1/s1
InChIKeyJBRBRVTYSQPIHR-DOADOZAASA-N
MW312.46 g/mol
LogP3.13
Rot. Bonds2

About (1R,10S,11R,12S)-12-amino-11-benzyl-5-azatricyclo[8.4.0.01,5]tetradecan-6-one

(1R,10S,11R,12S)-12-amino-11-benzyl-5-azatricyclo[8.4.0.01,5]tetradecan-6-one (PubChem CID 71729218) has the molecular formula C20H28N2O and a molecular weight of 312.46 g/mol. Its IUPAC name is (1R,10S,11R,12S)-12-amino-11-benzyl-5-azatricyclo[8.4.0.01,5]tetradecan-6-one.

Molecular Properties

Compound Name(1R,10S,11R,12S)-12-amino-11-benzyl-5-azatricyclo[8.4.0.01,5]tetradecan-6-one
PubChem CID71729218
Molecular FormulaC20H28N2O
Molecular Weight312.46 g/mol
Exact Mass312.22
IUPAC Name(1R,10S,11R,12S)-12-amino-11-benzyl-5-azatricyclo[8.4.0.01,5]tetradecan-6-one
SMILESN[C@H]1CC[C@@]23CCCN2C(=O)CCC[C@H]3[C@H]1Cc1ccccc1
InChIInChI=1S/C20H28N2O/c21-18-10-12-20-11-5-13-22(20)19(23)9-4-8-17(20)16(18)14-15-6-2-1-3-7-15/h1-3,6-7,16-18H,4-5,8-14,21H2/t16-,17+,18+,20-/m1/s1
InChIKeyJBRBRVTYSQPIHR-DOADOZAASA-N
XLogP3.13
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,10S,11R,12S)-12-amino-11-benzyl-5-azatricyclo[8.4.0.01,5]tetradecan-6-one?
The IUPAC name of (1R,10S,11R,12S)-12-amino-11-benzyl-5-azatricyclo[8.4.0.01,5]tetradecan-6-one (CID 71729218) is (1R,10S,11R,12S)-12-amino-11-benzyl-5-azatricyclo[8.4.0.01,5]tetradecan-6-one.
What is the SMILES notation for (1R,10S,11R,12S)-12-amino-11-benzyl-5-azatricyclo[8.4.0.01,5]tetradecan-6-one?
The canonical SMILES for (1R,10S,11R,12S)-12-amino-11-benzyl-5-azatricyclo[8.4.0.01,5]tetradecan-6-one is N[C@H]1CC[C@@]23CCCN2C(=O)CCC[C@H]3[C@H]1Cc1ccccc1.
What is the InChIKey of (1R,10S,11R,12S)-12-amino-11-benzyl-5-azatricyclo[8.4.0.01,5]tetradecan-6-one?
The InChIKey is JBRBRVTYSQPIHR-DOADOZAASA-N. The full InChI is InChI=1S/C20H28N2O/c21-18-10-12-20-11-5-13-22(20)19(23)9-4-8-17(20)16(18)14-15-6-2-1-3-7-15/h1-3,6-7,16-18H,4-5,8-14,21H2/t16-,17+,18+,20-/m1/s1.
What are the key properties of (1R,10S,11R,12S)-12-amino-11-benzyl-5-azatricyclo[8.4.0.01,5]tetradecan-6-one?
(1R,10S,11R,12S)-12-amino-11-benzyl-5-azatricyclo[8.4.0.01,5]tetradecan-6-one has a molecular weight of 312.46 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,11R,12S)-12-amino-11-benzyl-5-azatricyclo[8.4.0.01,5]tetradecan-6-one is sourced from PubChem (CID 71729218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).