(1S,11S)-12-benzoyl-9-benzyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one

C25H22N2O3 — CID 75528954

IUPAC(1S,11S)-12-benzoyl-9-benzyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
SMILESO=C1[C@@H]2C[C@@H](CN2C(=O)c2ccccc2)Oc2ccccc2N1Cc1ccccc1
InChIInChI=1S/C25H22N2O3/c28-24(19-11-5-2-6-12-19)27-17-20-15-22(27)25(29)26(16-18-9-3-1-4-10-18)21-13-7-8-14-23(21)30-20/h1-14,20,22H,15-17H2/t20-,22-/m0/s1
InChIKeyCYCMGAMWTXTXTL-UNMCSNQZSA-N
MW398.46 g/mol
LogP3.90
Rot. Bonds3

About (1S,11S)-12-benzoyl-9-benzyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one

(1S,11S)-12-benzoyl-9-benzyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one (PubChem CID 75528954) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is (1S,11S)-12-benzoyl-9-benzyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one.

Molecular Properties

Compound Name(1S,11S)-12-benzoyl-9-benzyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
PubChem CID75528954
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Name(1S,11S)-12-benzoyl-9-benzyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
SMILESO=C1[C@@H]2C[C@@H](CN2C(=O)c2ccccc2)Oc2ccccc2N1Cc1ccccc1
InChIInChI=1S/C25H22N2O3/c28-24(19-11-5-2-6-12-19)27-17-20-15-22(27)25(29)26(16-18-9-3-1-4-10-18)21-13-7-8-14-23(21)30-20/h1-14,20,22H,15-17H2/t20-,22-/m0/s1
InChIKeyCYCMGAMWTXTXTL-UNMCSNQZSA-N
XLogP3.90
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,11S)-12-benzoyl-9-benzyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?
The IUPAC name of (1S,11S)-12-benzoyl-9-benzyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one (CID 75528954) is (1S,11S)-12-benzoyl-9-benzyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one.
What is the SMILES notation for (1S,11S)-12-benzoyl-9-benzyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?
The canonical SMILES for (1S,11S)-12-benzoyl-9-benzyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one is O=C1[C@@H]2C[C@@H](CN2C(=O)c2ccccc2)Oc2ccccc2N1Cc1ccccc1.
What is the InChIKey of (1S,11S)-12-benzoyl-9-benzyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?
The InChIKey is CYCMGAMWTXTXTL-UNMCSNQZSA-N. The full InChI is InChI=1S/C25H22N2O3/c28-24(19-11-5-2-6-12-19)27-17-20-15-22(27)25(29)26(16-18-9-3-1-4-10-18)21-13-7-8-14-23(21)30-20/h1-14,20,22H,15-17H2/t20-,22-/m0/s1.
What are the key properties of (1S,11S)-12-benzoyl-9-benzyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?
(1S,11S)-12-benzoyl-9-benzyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one has a molecular weight of 398.46 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11S)-12-benzoyl-9-benzyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one is sourced from PubChem (CID 75528954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).