(1S,2S,8R,9R)-11-(2-imidazol-1-ylethyl)-8-(1,4-oxazepane-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C22H33N5O3 — CID 171991961

IUPAC(1S,2S,8R,9R)-11-(2-imidazol-1-ylethyl)-8-(1,4-oxazepane-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C([C@H]1[C@@H]2C[C@@H](CN(CCn3ccnc3)C2)[C@@H]2CCCC(=O)N21)N1CCCOCC1
InChIInChI=1S/C22H33N5O3/c28-20-4-1-3-19-17-13-18(15-25(14-17)9-8-24-7-5-23-16-24)21(27(19)20)22(29)26-6-2-11-30-12-10-26/h5,7,16-19,21H,1-4,6,8-15H2/t17-,18+,19-,21+/m0/s1
InChIKeyGZNXALLZYDXONU-YOUFYPILSA-N
MW415.54 g/mol
LogP0.83
Rot. Bonds4

About (1S,2S,8R,9R)-11-(2-imidazol-1-ylethyl)-8-(1,4-oxazepane-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1S,2S,8R,9R)-11-(2-imidazol-1-ylethyl)-8-(1,4-oxazepane-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 171991961) has the molecular formula C22H33N5O3 and a molecular weight of 415.54 g/mol. Its IUPAC name is (1S,2S,8R,9R)-11-(2-imidazol-1-ylethyl)-8-(1,4-oxazepane-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1S,2S,8R,9R)-11-(2-imidazol-1-ylethyl)-8-(1,4-oxazepane-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID171991961
Molecular FormulaC22H33N5O3
Molecular Weight415.54 g/mol
Exact Mass415.26
IUPAC Name(1S,2S,8R,9R)-11-(2-imidazol-1-ylethyl)-8-(1,4-oxazepane-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C([C@H]1[C@@H]2C[C@@H](CN(CCn3ccnc3)C2)[C@@H]2CCCC(=O)N21)N1CCCOCC1
InChIInChI=1S/C22H33N5O3/c28-20-4-1-3-19-17-13-18(15-25(14-17)9-8-24-7-5-23-16-24)21(27(19)20)22(29)26-6-2-11-30-12-10-26/h5,7,16-19,21H,1-4,6,8-15H2/t17-,18+,19-,21+/m0/s1
InChIKeyGZNXALLZYDXONU-YOUFYPILSA-N
XLogP0.83
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,2S,8R,9R)-11-(2-imidazol-1-ylethyl)-8-(1,4-oxazepane-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-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,2S,8R,9S)-8-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carbonyl]-11-(3-pyrazol-1-ylpropyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171910982
(1R,2S,8R,9S)-11-(5-chloro-2-pyridinyl)-8-(morpholine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171911993
(1R,2S,8S,9S)-8-benzyl-11-(2-imidazol-1-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164693243
(1S,2S,8R,9R)-11-[2-(4-fluorophenyl)ethyl]-8-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171992012
(1S,2S,8R,9R)-8-(2,5-dihydropyrrole-1-carbonyl)-11-[(4-methyl-1,2,4-triazol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171991991
(1R,2S,8S,9S)-8-benzyl-11-(2-imidazol-1-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid
CID 171317014
7-imidazol-1-yl-1-morpholin-4-ylheptan-1-one
CID 54259833
(3aR,5R,6R,7aS)-2-(3-imidazol-1-ylpropyl)-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172655812
4-[(3R)-1-(2-imidazol-1-ylethyl)piperidin-3-yl]sulfonylmorpholine
CID 124885146
(1R,2S,8R,9S)-11-(6-methylpyridazin-3-yl)-8-(thiomorpholine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171909546
formic acid;N-[[(1R,2S,8R,9S)-11-[2-(5-methylpyrazol-1-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide
CID 171707502
(1R,2S,8R,9S)-8-(2,5-dihydropyrrole-1-carbonyl)-11-(3-hydroxypyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171914484

Frequently Asked Questions

What is the IUPAC name of (1S,2S,8R,9R)-11-(2-imidazol-1-ylethyl)-8-(1,4-oxazepane-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1S,2S,8R,9R)-11-(2-imidazol-1-ylethyl)-8-(1,4-oxazepane-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 171991961) is (1S,2S,8R,9R)-11-(2-imidazol-1-ylethyl)-8-(1,4-oxazepane-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1S,2S,8R,9R)-11-(2-imidazol-1-ylethyl)-8-(1,4-oxazepane-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1S,2S,8R,9R)-11-(2-imidazol-1-ylethyl)-8-(1,4-oxazepane-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is O=C([C@H]1[C@@H]2C[C@@H](CN(CCn3ccnc3)C2)[C@@H]2CCCC(=O)N21)N1CCCOCC1.
What is the InChIKey of (1S,2S,8R,9R)-11-(2-imidazol-1-ylethyl)-8-(1,4-oxazepane-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is GZNXALLZYDXONU-YOUFYPILSA-N. The full InChI is InChI=1S/C22H33N5O3/c28-20-4-1-3-19-17-13-18(15-25(14-17)9-8-24-7-5-23-16-24)21(27(19)20)22(29)26-6-2-11-30-12-10-26/h5,7,16-19,21H,1-4,6,8-15H2/t17-,18+,19-,21+/m0/s1.
What are the key properties of (1S,2S,8R,9R)-11-(2-imidazol-1-ylethyl)-8-(1,4-oxazepane-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1S,2S,8R,9R)-11-(2-imidazol-1-ylethyl)-8-(1,4-oxazepane-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 415.54 g/mol, XLogP of 0.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,8R,9R)-11-(2-imidazol-1-ylethyl)-8-(1,4-oxazepane-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 171991961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).