(1R,8R,9S)-11-(1H-imidazol-5-ylmethyl)-8-(1,4-oxazepane-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C21H27N5O3 — CID 171915090

IUPAC(1R,8R,9S)-11-(1H-imidazol-5-ylmethyl)-8-(1,4-oxazepane-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C([C@H]1[C@H]2C[C@H](CN(Cc3cnc[nH]3)C2)c2cccc(=O)n21)N1CCCOCC1
InChIInChI=1S/C21H27N5O3/c27-19-4-1-3-18-15-9-16(12-24(11-15)13-17-10-22-14-23-17)20(26(18)19)21(28)25-5-2-7-29-8-6-25/h1,3-4,10,14-16,20H,2,5-9,11-13H2,(H,22,23)/t15-,16+,20-/m1/s1
InChIKeyFAXAJEPUCNJWLY-GQIGUUNPSA-N
MW397.48 g/mol
LogP0.98
Rot. Bonds3

About (1R,8R,9S)-11-(1H-imidazol-5-ylmethyl)-8-(1,4-oxazepane-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,8R,9S)-11-(1H-imidazol-5-ylmethyl)-8-(1,4-oxazepane-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 171915090) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is (1R,8R,9S)-11-(1H-imidazol-5-ylmethyl)-8-(1,4-oxazepane-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,8R,9S)-11-(1H-imidazol-5-ylmethyl)-8-(1,4-oxazepane-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID171915090
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name(1R,8R,9S)-11-(1H-imidazol-5-ylmethyl)-8-(1,4-oxazepane-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C([C@H]1[C@H]2C[C@H](CN(Cc3cnc[nH]3)C2)c2cccc(=O)n21)N1CCCOCC1
InChIInChI=1S/C21H27N5O3/c27-19-4-1-3-18-15-9-16(12-24(11-15)13-17-10-22-14-23-17)20(26(18)19)21(28)25-5-2-7-29-8-6-25/h1,3-4,10,14-16,20H,2,5-9,11-13H2,(H,22,23)/t15-,16+,20-/m1/s1
InChIKeyFAXAJEPUCNJWLY-GQIGUUNPSA-N
XLogP0.98
TPSA83.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,8R,9S)-11-(1H-imidazol-5-ylmethyl)-8-(1,4-oxazepane-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1R,8R,9S)-8-(1,4-oxazepane-4-carbonyl)-11-[(E)-3-phenylprop-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171913819
N-methyl-5-[[(1R,8R,9S)-6-oxo-8-(pyrrolidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]furan-2-carboxamide
CID 171387324
(1R,8R,9S)-11-acetyl-N-[2-(1H-imidazol-5-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;formic acid
CID 171708893
(1S,8R,9R)-8-(2,5-dihydropyrrole-1-carbonyl)-11-(1,4-dioxepan-6-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171992300
(1R,8R,9S)-8-(1,3-dihydroisoindole-2-carbonyl)-11-[2-(1,2,4-triazol-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171387674
(1R,8R,9S)-8-(3,3-difluoropyrrolidine-1-carbonyl)-11-(furan-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171907220
(1R,8S,9S)-8-(3-methylbutyl)-11-[(3S)-4-methylmorpholine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 164688550
[(3S)-1-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 95455770
4-[[(1R,8S,9S)-8-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzoic acid
CID 164689317
(1R,8R,9S)-N-[(3-ethylimidazol-4-yl)methyl]-11-(furan-2-ylmethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 171909275
(1R,8R,9S)-11-acetyl-6-oxo-N-[2-(1H-pyrazol-5-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 169422383
(1R,8R,9S)-8-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 171709797

Frequently Asked Questions

What is the IUPAC name of (1R,8R,9S)-11-(1H-imidazol-5-ylmethyl)-8-(1,4-oxazepane-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,8R,9S)-11-(1H-imidazol-5-ylmethyl)-8-(1,4-oxazepane-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 171915090) is (1R,8R,9S)-11-(1H-imidazol-5-ylmethyl)-8-(1,4-oxazepane-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,8R,9S)-11-(1H-imidazol-5-ylmethyl)-8-(1,4-oxazepane-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,8R,9S)-11-(1H-imidazol-5-ylmethyl)-8-(1,4-oxazepane-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C([C@H]1[C@H]2C[C@H](CN(Cc3cnc[nH]3)C2)c2cccc(=O)n21)N1CCCOCC1.
What is the InChIKey of (1R,8R,9S)-11-(1H-imidazol-5-ylmethyl)-8-(1,4-oxazepane-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is FAXAJEPUCNJWLY-GQIGUUNPSA-N. The full InChI is InChI=1S/C21H27N5O3/c27-19-4-1-3-18-15-9-16(12-24(11-15)13-17-10-22-14-23-17)20(26(18)19)21(28)25-5-2-7-29-8-6-25/h1,3-4,10,14-16,20H,2,5-9,11-13H2,(H,22,23)/t15-,16+,20-/m1/s1.
What are the key properties of (1R,8R,9S)-11-(1H-imidazol-5-ylmethyl)-8-(1,4-oxazepane-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,8R,9S)-11-(1H-imidazol-5-ylmethyl)-8-(1,4-oxazepane-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 397.48 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,9S)-11-(1H-imidazol-5-ylmethyl)-8-(1,4-oxazepane-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 171915090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).