(3R)-2-benzhydryl-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

C23H21N3O4 — CID 151214842

IUPAC(3R)-2-benzhydryl-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESO=C1c2c(O)c(=O)ccn2N(C(c2ccccc2)c2ccccc2)[C@@H]2COCCN12
InChIInChI=1S/C23H21N3O4/c27-18-11-12-25-21(22(18)28)23(29)24-13-14-30-15-19(24)26(25)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-12,19-20,28H,13-15H2/t19-/m1/s1
InChIKeyNLAOPEVSCZEEMF-LJQANCHMSA-N
MW403.44 g/mol
LogP2.09
Rot. Bonds3

About (3R)-2-benzhydryl-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

(3R)-2-benzhydryl-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 151214842) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is (3R)-2-benzhydryl-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

Molecular Properties

Compound Name(3R)-2-benzhydryl-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
PubChem CID151214842
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Name(3R)-2-benzhydryl-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESO=C1c2c(O)c(=O)ccn2N(C(c2ccccc2)c2ccccc2)[C@@H]2COCCN12
InChIInChI=1S/C23H21N3O4/c27-18-11-12-25-21(22(18)28)23(29)24-13-14-30-15-19(24)26(25)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-12,19-20,28H,13-15H2/t19-/m1/s1
InChIKeyNLAOPEVSCZEEMF-LJQANCHMSA-N
XLogP2.09
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-benzhydryl-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The IUPAC name of (3R)-2-benzhydryl-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 151214842) is (3R)-2-benzhydryl-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.
What is the SMILES notation for (3R)-2-benzhydryl-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The canonical SMILES for (3R)-2-benzhydryl-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is O=C1c2c(O)c(=O)ccn2N(C(c2ccccc2)c2ccccc2)[C@@H]2COCCN12.
What is the InChIKey of (3R)-2-benzhydryl-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The InChIKey is NLAOPEVSCZEEMF-LJQANCHMSA-N. The full InChI is InChI=1S/C23H21N3O4/c27-18-11-12-25-21(22(18)28)23(29)24-13-14-30-15-19(24)26(25)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-12,19-20,28H,13-15H2/t19-/m1/s1.
What are the key properties of (3R)-2-benzhydryl-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
(3R)-2-benzhydryl-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione has a molecular weight of 403.44 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-benzhydryl-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 151214842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).