(8S)-8-benzhydryl-13-hydroxy-5-methyl-3,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one

C24H21N3O2 — CID 137215865

IUPAC(8S)-8-benzhydryl-13-hydroxy-5-methyl-3,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one
SMILESCc1cnc2n1C[C@H](C(c1ccccc1)c1ccccc1)n1ccc(=O)c(O)c1-2
InChIInChI=1S/C24H21N3O2/c1-16-14-25-24-22-23(29)20(28)12-13-26(22)19(15-27(16)24)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-14,19,21,29H,15H2,1H3/t19-/m1/s1
InChIKeyNQLDIEMVOXSJPL-LJQANCHMSA-N
MW383.45 g/mol
LogP4.11
Rot. Bonds3

About (8S)-8-benzhydryl-13-hydroxy-5-methyl-3,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one

(8S)-8-benzhydryl-13-hydroxy-5-methyl-3,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one (PubChem CID 137215865) has the molecular formula C24H21N3O2 and a molecular weight of 383.45 g/mol. Its IUPAC name is (8S)-8-benzhydryl-13-hydroxy-5-methyl-3,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one.

Molecular Properties

Compound Name(8S)-8-benzhydryl-13-hydroxy-5-methyl-3,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one
PubChem CID137215865
Molecular FormulaC24H21N3O2
Molecular Weight383.45 g/mol
Exact Mass383.16
IUPAC Name(8S)-8-benzhydryl-13-hydroxy-5-methyl-3,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one
SMILESCc1cnc2n1C[C@H](C(c1ccccc1)c1ccccc1)n1ccc(=O)c(O)c1-2
InChIInChI=1S/C24H21N3O2/c1-16-14-25-24-22-23(29)20(28)12-13-26(22)19(15-27(16)24)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-14,19,21,29H,15H2,1H3/t19-/m1/s1
InChIKeyNQLDIEMVOXSJPL-LJQANCHMSA-N
XLogP4.11
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-benzhydryl-13-hydroxy-3,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one
CID 175127114
4-benzhydryl-9-hydroxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 77298139
(8S)-8-benzhydryl-13-butoxy-5-chloro-3,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one
CID 130421009
2-benzhydryl-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 134306672
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
(8S)-8-[(S)-(3-bromophenyl)-(4-methylphenyl)methyl]-13-hydroxy-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one
CID 160772247
8-[bis(3-chlorophenyl)methyl]-13-hydroxy-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one
CID 137174643
(8S)-8-[(R)-(3-fluorophenyl)-(4-fluorophenyl)methyl]-13-hydroxy-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one
CID 137174664
2-benzhydryl-7-hydroxy-1,3,4,10-tetrazatricyclo[8.5.0.03,8]pentadeca-4,7-diene-6,9-dione
CID 134281998
2-benzhydryl-11-hydroxy-5-oxa-1,8,14-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 134282163
8-benzhydryl-6-(3,3-difluoroprop-2-enyl)-4-hydroxy-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
CID 122532607

Frequently Asked Questions

What is the IUPAC name of (8S)-8-benzhydryl-13-hydroxy-5-methyl-3,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one?
The IUPAC name of (8S)-8-benzhydryl-13-hydroxy-5-methyl-3,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one (CID 137215865) is (8S)-8-benzhydryl-13-hydroxy-5-methyl-3,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one.
What is the SMILES notation for (8S)-8-benzhydryl-13-hydroxy-5-methyl-3,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one?
The canonical SMILES for (8S)-8-benzhydryl-13-hydroxy-5-methyl-3,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one is Cc1cnc2n1C[C@H](C(c1ccccc1)c1ccccc1)n1ccc(=O)c(O)c1-2.
What is the InChIKey of (8S)-8-benzhydryl-13-hydroxy-5-methyl-3,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one?
The InChIKey is NQLDIEMVOXSJPL-LJQANCHMSA-N. The full InChI is InChI=1S/C24H21N3O2/c1-16-14-25-24-22-23(29)20(28)12-13-26(22)19(15-27(16)24)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-14,19,21,29H,15H2,1H3/t19-/m1/s1.
What are the key properties of (8S)-8-benzhydryl-13-hydroxy-5-methyl-3,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one?
(8S)-8-benzhydryl-13-hydroxy-5-methyl-3,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one has a molecular weight of 383.45 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-benzhydryl-13-hydroxy-5-methyl-3,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one is sourced from PubChem (CID 137215865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).