(1R,11S)-2-(2-phenylacetyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one

C20H28N2O2 — CID 110199286

IUPAC(1R,11S)-2-(2-phenylacetyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESO=C1NCCCCCCN(C(=O)Cc2ccccc2)[C@@H]2CCC[C@H]12
InChIInChI=1S/C20H28N2O2/c23-19(15-16-9-4-3-5-10-16)22-14-7-2-1-6-13-21-20(24)17-11-8-12-18(17)22/h3-5,9-10,17-18H,1-2,6-8,11-15H2,(H,21,24)/t17-,18+/m0/s1
InChIKeyKLRBVPUHDIJRNF-ZWKOTPCHSA-N
MW328.46 g/mol
LogP2.92
Rot. Bonds2

About (1R,11S)-2-(2-phenylacetyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one

(1R,11S)-2-(2-phenylacetyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one (PubChem CID 110199286) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is (1R,11S)-2-(2-phenylacetyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one.

Molecular Properties

Compound Name(1R,11S)-2-(2-phenylacetyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
PubChem CID110199286
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name(1R,11S)-2-(2-phenylacetyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESO=C1NCCCCCCN(C(=O)Cc2ccccc2)[C@@H]2CCC[C@H]12
InChIInChI=1S/C20H28N2O2/c23-19(15-16-9-4-3-5-10-16)22-14-7-2-1-6-13-21-20(24)17-11-8-12-18(17)22/h3-5,9-10,17-18H,1-2,6-8,11-15H2,(H,21,24)/t17-,18+/m0/s1
InChIKeyKLRBVPUHDIJRNF-ZWKOTPCHSA-N
XLogP2.92
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,11S)-2-(2-phenylacetyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The IUPAC name of (1R,11S)-2-(2-phenylacetyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one (CID 110199286) is (1R,11S)-2-(2-phenylacetyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one.
What is the SMILES notation for (1R,11S)-2-(2-phenylacetyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The canonical SMILES for (1R,11S)-2-(2-phenylacetyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one is O=C1NCCCCCCN(C(=O)Cc2ccccc2)[C@@H]2CCC[C@H]12.
What is the InChIKey of (1R,11S)-2-(2-phenylacetyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The InChIKey is KLRBVPUHDIJRNF-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H28N2O2/c23-19(15-16-9-4-3-5-10-16)22-14-7-2-1-6-13-21-20(24)17-11-8-12-18(17)22/h3-5,9-10,17-18H,1-2,6-8,11-15H2,(H,21,24)/t17-,18+/m0/s1.
What are the key properties of (1R,11S)-2-(2-phenylacetyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
(1R,11S)-2-(2-phenylacetyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one has a molecular weight of 328.46 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11S)-2-(2-phenylacetyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one is sourced from PubChem (CID 110199286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).