(1R,9S)-11-(5-methyl-1,3,4-oxadiazole-2-carbonyl)-5-(1,4-oxazepan-4-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C21H27N5O4 — CID 176502315

IUPAC(1R,9S)-11-(5-methyl-1,3,4-oxadiazole-2-carbonyl)-5-(1,4-oxazepan-4-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1nnc(C(=O)N2C[C@@H]3C[C@H](C2)c2ccc(CN4CCCOCC4)c(=O)n2C3)o1
InChIInChI=1S/C21H27N5O4/c1-14-22-23-19(30-14)21(28)25-10-15-9-17(13-25)18-4-3-16(20(27)26(18)11-15)12-24-5-2-7-29-8-6-24/h3-4,15,17H,2,5-13H2,1H3/t15-,17+/m0/s1
InChIKeyZWYKZJSEOVGPKQ-DOTOQJQBSA-N
MW413.48 g/mol
LogP1.02
Rot. Bonds3

About (1R,9S)-11-(5-methyl-1,3,4-oxadiazole-2-carbonyl)-5-(1,4-oxazepan-4-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-(5-methyl-1,3,4-oxadiazole-2-carbonyl)-5-(1,4-oxazepan-4-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 176502315) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is (1R,9S)-11-(5-methyl-1,3,4-oxadiazole-2-carbonyl)-5-(1,4-oxazepan-4-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-(5-methyl-1,3,4-oxadiazole-2-carbonyl)-5-(1,4-oxazepan-4-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID176502315
Molecular FormulaC21H27N5O4
Molecular Weight413.48 g/mol
Exact Mass413.21
IUPAC Name(1R,9S)-11-(5-methyl-1,3,4-oxadiazole-2-carbonyl)-5-(1,4-oxazepan-4-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1nnc(C(=O)N2C[C@@H]3C[C@H](C2)c2ccc(CN4CCCOCC4)c(=O)n2C3)o1
InChIInChI=1S/C21H27N5O4/c1-14-22-23-19(30-14)21(28)25-10-15-9-17(13-25)18-4-3-16(20(27)26(18)11-15)12-24-5-2-7-29-8-6-24/h3-4,15,17H,2,5-13H2,1H3/t15-,17+/m0/s1
InChIKeyZWYKZJSEOVGPKQ-DOTOQJQBSA-N
XLogP1.02
TPSA93.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (1R,9S)-11-(5-methyl-1,3,4-oxadiazole-2-carbonyl)-5-(1,4-oxazepan-4-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,9S)-11-benzoyl-5-[2-(morpholin-4-ylmethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 28990870
(1R,9S)-5-(morpholin-4-ylmethyl)-11-(pyrazin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172655761
(1R,9S)-5-[(4-ethylpiperazin-1-yl)methyl]-11-[(2S)-oxolane-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176500226
(1R,9R)-11-(cyclohexanecarbonyl)-5-[2-(morpholin-4-ylmethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162806083
(1R,9S)-11-(2,3-dihydro-1H-inden-2-yl)-5-(morpholin-4-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172667680
(1R,9S)-11-[(3-methylthiophen-2-yl)methyl]-5-(1,4-oxazepane-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172656996
(1R,9S)-5-(pyrrolidin-1-ylmethyl)-11-[4-(1,2,4-triazol-1-yl)butanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172670855
(1R,9S)-5-(morpholin-4-ylmethyl)-11-(1H-pyrrolo[2,3-c]pyridin-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172660857
(1R,9S)-5-(morpholin-4-ylmethyl)-11-(1H-pyrrolo[3,2-c]pyridin-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172671671
formic acid;(1R,9S)-11-[2-(2-oxo-1-pyridinyl)acetyl]-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172909935
(1R,9S)-11-[(2-methylsulfanylpyrimidin-5-yl)methyl]-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172655283
(1R,9S)-11-[(2S)-2-aminopropanoyl]-5-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175644644

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-(5-methyl-1,3,4-oxadiazole-2-carbonyl)-5-(1,4-oxazepan-4-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-(5-methyl-1,3,4-oxadiazole-2-carbonyl)-5-(1,4-oxazepan-4-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 176502315) is (1R,9S)-11-(5-methyl-1,3,4-oxadiazole-2-carbonyl)-5-(1,4-oxazepan-4-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-(5-methyl-1,3,4-oxadiazole-2-carbonyl)-5-(1,4-oxazepan-4-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-(5-methyl-1,3,4-oxadiazole-2-carbonyl)-5-(1,4-oxazepan-4-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cc1nnc(C(=O)N2C[C@@H]3C[C@H](C2)c2ccc(CN4CCCOCC4)c(=O)n2C3)o1.
What is the InChIKey of (1R,9S)-11-(5-methyl-1,3,4-oxadiazole-2-carbonyl)-5-(1,4-oxazepan-4-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is ZWYKZJSEOVGPKQ-DOTOQJQBSA-N. The full InChI is InChI=1S/C21H27N5O4/c1-14-22-23-19(30-14)21(28)25-10-15-9-17(13-25)18-4-3-16(20(27)26(18)11-15)12-24-5-2-7-29-8-6-24/h3-4,15,17H,2,5-13H2,1H3/t15-,17+/m0/s1.
What are the key properties of (1R,9S)-11-(5-methyl-1,3,4-oxadiazole-2-carbonyl)-5-(1,4-oxazepan-4-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-(5-methyl-1,3,4-oxadiazole-2-carbonyl)-5-(1,4-oxazepan-4-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 413.48 g/mol, XLogP of 1.02, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-(5-methyl-1,3,4-oxadiazole-2-carbonyl)-5-(1,4-oxazepan-4-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 176502315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).