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

C31H36N2O3 — CID 133079660

IUPAC(4S)-4-benzyl-12-methyl-5-(4-methylbenzoyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
SMILESCc1ccc(C(=O)N2CCCCCCN(C)C(=O)c3ccccc3OC[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C31H36N2O3/c1-24-16-18-26(19-17-24)30(34)33-21-11-4-3-10-20-32(2)31(35)28-14-8-9-15-29(28)36-23-27(33)22-25-12-6-5-7-13-25/h5-9,12-19,27H,3-4,10-11,20-23H2,1-2H3/t27-/m0/s1
InChIKeySMAGPLCFUVSSTF-MHZLTWQESA-N
MW484.64 g/mol
LogP5.77
Rot. Bonds3

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

(4S)-4-benzyl-12-methyl-5-(4-methylbenzoyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one (PubChem CID 133079660) has the molecular formula C31H36N2O3 and a molecular weight of 484.64 g/mol. Its IUPAC name is (4S)-4-benzyl-12-methyl-5-(4-methylbenzoyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one.

Molecular Properties

Compound Name(4S)-4-benzyl-12-methyl-5-(4-methylbenzoyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
PubChem CID133079660
Molecular FormulaC31H36N2O3
Molecular Weight484.64 g/mol
Exact Mass484.27
IUPAC Name(4S)-4-benzyl-12-methyl-5-(4-methylbenzoyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
SMILESCc1ccc(C(=O)N2CCCCCCN(C)C(=O)c3ccccc3OC[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C31H36N2O3/c1-24-16-18-26(19-17-24)30(34)33-21-11-4-3-10-20-32(2)31(35)28-14-8-9-15-29(28)36-23-27(33)22-25-12-6-5-7-13-25/h5-9,12-19,27H,3-4,10-11,20-23H2,1-2H3/t27-/m0/s1
InChIKeySMAGPLCFUVSSTF-MHZLTWQESA-N
XLogP5.77
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.64
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-12-methyl-5-(4-methylbenzoyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one?
The IUPAC name of (4S)-4-benzyl-12-methyl-5-(4-methylbenzoyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one (CID 133079660) is (4S)-4-benzyl-12-methyl-5-(4-methylbenzoyl)-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-methyl-5-(4-methylbenzoyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one?
The canonical SMILES for (4S)-4-benzyl-12-methyl-5-(4-methylbenzoyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one is Cc1ccc(C(=O)N2CCCCCCN(C)C(=O)c3ccccc3OC[C@@H]2Cc2ccccc2)cc1.
What is the InChIKey of (4S)-4-benzyl-12-methyl-5-(4-methylbenzoyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one?
The InChIKey is SMAGPLCFUVSSTF-MHZLTWQESA-N. The full InChI is InChI=1S/C31H36N2O3/c1-24-16-18-26(19-17-24)30(34)33-21-11-4-3-10-20-32(2)31(35)28-14-8-9-15-29(28)36-23-27(33)22-25-12-6-5-7-13-25/h5-9,12-19,27H,3-4,10-11,20-23H2,1-2H3/t27-/m0/s1.
What are the key properties of (4S)-4-benzyl-12-methyl-5-(4-methylbenzoyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one?
(4S)-4-benzyl-12-methyl-5-(4-methylbenzoyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one has a molecular weight of 484.64 g/mol, XLogP of 5.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-12-methyl-5-(4-methylbenzoyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one is sourced from PubChem (CID 133079660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).