(4S)-4-benzyl-12-ethyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one

C24H32N2O2 — CID 155992111

IUPAC(4S)-4-benzyl-12-ethyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
SMILESCCN1CCCCCCN[C@@H](Cc2ccccc2)COc2ccccc2C1=O
InChIInChI=1S/C24H32N2O2/c1-2-26-17-11-4-3-10-16-25-21(18-20-12-6-5-7-13-20)19-28-23-15-9-8-14-22(23)24(26)27/h5-9,12-15,21,25H,2-4,10-11,16-19H2,1H3/t21-/m0/s1
InChIKeyCCPFBLUFFTVKFL-NRFANRHFSA-N
MW380.53 g/mol
LogP4.30
Rot. Bonds3

About (4S)-4-benzyl-12-ethyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one

(4S)-4-benzyl-12-ethyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one (PubChem CID 155992111) has the molecular formula C24H32N2O2 and a molecular weight of 380.53 g/mol. Its IUPAC name is (4S)-4-benzyl-12-ethyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one.

Molecular Properties

Compound Name(4S)-4-benzyl-12-ethyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
PubChem CID155992111
Molecular FormulaC24H32N2O2
Molecular Weight380.53 g/mol
Exact Mass380.25
IUPAC Name(4S)-4-benzyl-12-ethyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
SMILESCCN1CCCCCCN[C@@H](Cc2ccccc2)COc2ccccc2C1=O
InChIInChI=1S/C24H32N2O2/c1-2-26-17-11-4-3-10-16-25-21(18-20-12-6-5-7-13-20)19-28-23-15-9-8-14-22(23)24(26)27/h5-9,12-15,21,25H,2-4,10-11,16-19H2,1H3/t21-/m0/s1
InChIKeyCCPFBLUFFTVKFL-NRFANRHFSA-N
XLogP4.30
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-12-ethyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one?
The IUPAC name of (4S)-4-benzyl-12-ethyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one (CID 155992111) is (4S)-4-benzyl-12-ethyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one.
What is the SMILES notation for (4S)-4-benzyl-12-ethyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one?
The canonical SMILES for (4S)-4-benzyl-12-ethyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one is CCN1CCCCCCN[C@@H](Cc2ccccc2)COc2ccccc2C1=O.
What is the InChIKey of (4S)-4-benzyl-12-ethyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one?
The InChIKey is CCPFBLUFFTVKFL-NRFANRHFSA-N. The full InChI is InChI=1S/C24H32N2O2/c1-2-26-17-11-4-3-10-16-25-21(18-20-12-6-5-7-13-20)19-28-23-15-9-8-14-22(23)24(26)27/h5-9,12-15,21,25H,2-4,10-11,16-19H2,1H3/t21-/m0/s1.
What are the key properties of (4S)-4-benzyl-12-ethyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one?
(4S)-4-benzyl-12-ethyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one has a molecular weight of 380.53 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-12-ethyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one is sourced from PubChem (CID 155992111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).