2-benzhydryl-11-hydroxy-5-oxa-1,8,14-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

C23H21N3O4 — CID 134282163

IUPAC2-benzhydryl-11-hydroxy-5-oxa-1,8,14-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESO=C1c2c(O)c(=O)cnn2C(C(c2ccccc2)c2ccccc2)C2COCCN12
InChIInChI=1S/C23H21N3O4/c27-18-13-24-26-20(17-14-30-12-11-25(17)23(29)21(26)22(18)28)19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,13,17,19-20,28H,11-12,14H2
InChIKeyDWVNIPPBYOPTPX-UHFFFAOYSA-N
MW403.44 g/mol
LogP2.18
Rot. Bonds3

About 2-benzhydryl-11-hydroxy-5-oxa-1,8,14-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

2-benzhydryl-11-hydroxy-5-oxa-1,8,14-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 134282163) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-benzhydryl-11-hydroxy-5-oxa-1,8,14-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

Molecular Properties

Compound Name2-benzhydryl-11-hydroxy-5-oxa-1,8,14-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
PubChem CID134282163
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Name2-benzhydryl-11-hydroxy-5-oxa-1,8,14-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESO=C1c2c(O)c(=O)cnn2C(C(c2ccccc2)c2ccccc2)C2COCCN12
InChIInChI=1S/C23H21N3O4/c27-18-13-24-26-20(17-14-30-12-11-25(17)23(29)21(26)22(18)28)19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,13,17,19-20,28H,11-12,14H2
InChIKeyDWVNIPPBYOPTPX-UHFFFAOYSA-N
XLogP2.18
TPSA84.66 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 ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-benzhydryl-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 134306672
(2S,3R)-2-[(2,6-difluorophenyl)-phenylmethyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 134282043
(3R)-2-[bis(3-fluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 134303412
(2S,3R)-2-[(R)-(2,4-difluorophenyl)-phenylmethyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 134281922
(2S,3R)-2-[(S)-(2-bromophenyl)-(4-fluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 134297946
(2S,3R)-2-[(R)-(2,4-difluorophenyl)-(4-fluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 134297965
(3S)-11-hydroxy-5-oxa-1,8,14-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 177223417
8-benzhydryl-6-(3,3-difluoroprop-2-enyl)-4-hydroxy-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
CID 122532607
(2S,3R)-2-[(2,3-difluorophenyl)-(3,4-difluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 155434188
(2R,3R,6S)-2-[(S)-(3-fluorophenyl)-(4-fluorophenyl)methyl]-10-hydroxy-6-methyl-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 134282034
4-hydroxy-8-[(S)-(3-methoxyphenyl)-phenylmethyl]-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
CID 156512408
(2R,3R)-2-[(S)-(3-fluorophenyl)-(4-fluorophenyl)methyl]-10-hydroxy-6,6-dimethyl-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 134281983

Frequently Asked Questions

What is the IUPAC name of 2-benzhydryl-11-hydroxy-5-oxa-1,8,14-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The IUPAC name of 2-benzhydryl-11-hydroxy-5-oxa-1,8,14-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 134282163) is 2-benzhydryl-11-hydroxy-5-oxa-1,8,14-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.
What is the SMILES notation for 2-benzhydryl-11-hydroxy-5-oxa-1,8,14-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The canonical SMILES for 2-benzhydryl-11-hydroxy-5-oxa-1,8,14-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is O=C1c2c(O)c(=O)cnn2C(C(c2ccccc2)c2ccccc2)C2COCCN12.
What is the InChIKey of 2-benzhydryl-11-hydroxy-5-oxa-1,8,14-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The InChIKey is DWVNIPPBYOPTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4/c27-18-13-24-26-20(17-14-30-12-11-25(17)23(29)21(26)22(18)28)19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,13,17,19-20,28H,11-12,14H2.
What are the key properties of 2-benzhydryl-11-hydroxy-5-oxa-1,8,14-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
2-benzhydryl-11-hydroxy-5-oxa-1,8,14-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione has a molecular weight of 403.44 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-11-hydroxy-5-oxa-1,8,14-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 134282163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).