2-benzhydryl-7-hydroxy-1,3,4,10-tetrazatricyclo[8.5.0.03,8]pentadeca-4,7-diene-6,9-dione

C24H24N4O3 — CID 134281998

IUPAC2-benzhydryl-7-hydroxy-1,3,4,10-tetrazatricyclo[8.5.0.03,8]pentadeca-4,7-diene-6,9-dione
SMILESO=C1c2c(O)c(=O)cnn2C(C(c2ccccc2)c2ccccc2)N2CCCCCN12
InChIInChI=1S/C24H24N4O3/c29-19-16-25-28-21(22(19)30)24(31)27-15-9-3-8-14-26(27)23(28)20(17-10-4-1-5-11-17)18-12-6-2-7-13-18/h1-2,4-7,10-13,16,20,23,30H,3,8-9,14-15H2
InChIKeyJYYQPDQVWBOVKC-UHFFFAOYSA-N
MW416.48 g/mol
LogP3.14
Rot. Bonds3

About 2-benzhydryl-7-hydroxy-1,3,4,10-tetrazatricyclo[8.5.0.03,8]pentadeca-4,7-diene-6,9-dione

2-benzhydryl-7-hydroxy-1,3,4,10-tetrazatricyclo[8.5.0.03,8]pentadeca-4,7-diene-6,9-dione (PubChem CID 134281998) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-benzhydryl-7-hydroxy-1,3,4,10-tetrazatricyclo[8.5.0.03,8]pentadeca-4,7-diene-6,9-dione.

Molecular Properties

Compound Name2-benzhydryl-7-hydroxy-1,3,4,10-tetrazatricyclo[8.5.0.03,8]pentadeca-4,7-diene-6,9-dione
PubChem CID134281998
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC Name2-benzhydryl-7-hydroxy-1,3,4,10-tetrazatricyclo[8.5.0.03,8]pentadeca-4,7-diene-6,9-dione
SMILESO=C1c2c(O)c(=O)cnn2C(C(c2ccccc2)c2ccccc2)N2CCCCCN12
InChIInChI=1S/C24H24N4O3/c29-19-16-25-28-21(22(19)30)24(31)27-15-9-3-8-14-26(27)23(28)20(17-10-4-1-5-11-17)18-12-6-2-7-13-18/h1-2,4-7,10-13,16,20,23,30H,3,8-9,14-15H2
InChIKeyJYYQPDQVWBOVKC-UHFFFAOYSA-N
XLogP3.14
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[bis(3-fluorophenyl)methyl]-7-hydroxy-1,3,4,10-tetrazatricyclo[8.4.0.03,8]tetradeca-4,7-diene-6,9-dione
CID 134281919
2-benzhydryl-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 134306672
2-benzhydryl-11-hydroxy-5-oxa-1,8,14-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 134282163
(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
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-[(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
(8S)-8-benzyl-4-hydroxy-6-[(1S)-1-phenylethyl]-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
CID 177223479
4-hydroxy-8-[(S)-(3-methoxyphenyl)-phenylmethyl]-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
CID 156512408
4-hydroxy-8-[(3-methoxyphenyl)-phenylmethyl]-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;methane
CID 160650524
8-[(R)-(3-chlorophenyl)-phenylmethyl]-6-ethyl-4-hydroxy-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
CID 138525239
(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
(8R)-4-hydroxy-6-methyl-8-[(S)-phenyl(pyrazol-1-yl)methyl]-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
CID 122532549

Frequently Asked Questions

What is the IUPAC name of 2-benzhydryl-7-hydroxy-1,3,4,10-tetrazatricyclo[8.5.0.03,8]pentadeca-4,7-diene-6,9-dione?
The IUPAC name of 2-benzhydryl-7-hydroxy-1,3,4,10-tetrazatricyclo[8.5.0.03,8]pentadeca-4,7-diene-6,9-dione (CID 134281998) is 2-benzhydryl-7-hydroxy-1,3,4,10-tetrazatricyclo[8.5.0.03,8]pentadeca-4,7-diene-6,9-dione.
What is the SMILES notation for 2-benzhydryl-7-hydroxy-1,3,4,10-tetrazatricyclo[8.5.0.03,8]pentadeca-4,7-diene-6,9-dione?
The canonical SMILES for 2-benzhydryl-7-hydroxy-1,3,4,10-tetrazatricyclo[8.5.0.03,8]pentadeca-4,7-diene-6,9-dione is O=C1c2c(O)c(=O)cnn2C(C(c2ccccc2)c2ccccc2)N2CCCCCN12.
What is the InChIKey of 2-benzhydryl-7-hydroxy-1,3,4,10-tetrazatricyclo[8.5.0.03,8]pentadeca-4,7-diene-6,9-dione?
The InChIKey is JYYQPDQVWBOVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3/c29-19-16-25-28-21(22(19)30)24(31)27-15-9-3-8-14-26(27)23(28)20(17-10-4-1-5-11-17)18-12-6-2-7-13-18/h1-2,4-7,10-13,16,20,23,30H,3,8-9,14-15H2.
What are the key properties of 2-benzhydryl-7-hydroxy-1,3,4,10-tetrazatricyclo[8.5.0.03,8]pentadeca-4,7-diene-6,9-dione?
2-benzhydryl-7-hydroxy-1,3,4,10-tetrazatricyclo[8.5.0.03,8]pentadeca-4,7-diene-6,9-dione has a molecular weight of 416.48 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-7-hydroxy-1,3,4,10-tetrazatricyclo[8.5.0.03,8]pentadeca-4,7-diene-6,9-dione is sourced from PubChem (CID 134281998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).