(1R,9S)-5-(1H-imidazol-2-yl)-11-(2-phenylmethoxyethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C23H26N4O2 — CID 172673028

IUPAC(1R,9S)-5-(1H-imidazol-2-yl)-11-(2-phenylmethoxyethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1c(-c2ncc[nH]2)ccc2n1C[C@H]1C[C@@H]2CN(CCOCc2ccccc2)C1
InChIInChI=1S/C23H26N4O2/c28-23-20(22-24-8-9-25-22)6-7-21-19-12-18(14-27(21)23)13-26(15-19)10-11-29-16-17-4-2-1-3-5-17/h1-9,18-19H,10-16H2,(H,24,25)/t18-,19+/m0/s1
InChIKeyUFWVEEGBYAVIMG-RBUKOAKNSA-N
MW390.49 g/mol
LogP2.87
Rot. Bonds6

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

(1R,9S)-5-(1H-imidazol-2-yl)-11-(2-phenylmethoxyethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 172673028) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is (1R,9S)-5-(1H-imidazol-2-yl)-11-(2-phenylmethoxyethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-5-(1H-imidazol-2-yl)-11-(2-phenylmethoxyethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID172673028
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name(1R,9S)-5-(1H-imidazol-2-yl)-11-(2-phenylmethoxyethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1c(-c2ncc[nH]2)ccc2n1C[C@H]1C[C@@H]2CN(CCOCc2ccccc2)C1
InChIInChI=1S/C23H26N4O2/c28-23-20(22-24-8-9-25-22)6-7-21-19-12-18(14-27(21)23)13-26(15-19)10-11-29-16-17-4-2-1-3-5-17/h1-9,18-19H,10-16H2,(H,24,25)/t18-,19+/m0/s1
InChIKeyUFWVEEGBYAVIMG-RBUKOAKNSA-N
XLogP2.87
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Related Compounds

(1R,9S)-5-(1H-imidazol-2-yl)-11-[(2-methoxypyrimidin-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172658589
(1R,9S)-5-(1H-imidazol-2-yl)-11-[(4-oxo-1H-quinolin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172671458
(1R,9S)-11-(2-phenylmethoxyethyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175642478
(1R,9S)-11-[(4-fluoro-3-methylphenyl)methyl]-5-(1H-imidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172655383
N-[6-oxo-11-(3-phenylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide
CID 3768750
(1R,9S)-5-pyridin-3-yl-11-(pyridin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 40533470
(1R,9S)-11-(pyridin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 40533537
1,4-bis(2-phenylmethoxyethyl)piperazine
CID 2973061
11-[(4-methoxyphenyl)methyl]-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 74693700
11-(benzenesulfonyl)-5-(furan-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78452215
(1R,9S)-11-[(3-fluoro-2-pyridinyl)methyl]-5-(1-methylimidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172668469
N-[[(1R,8R,9S)-6-oxo-11-(2-phenylmethoxyethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide
CID 169415385

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-(1H-imidazol-2-yl)-11-(2-phenylmethoxyethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-5-(1H-imidazol-2-yl)-11-(2-phenylmethoxyethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 172673028) is (1R,9S)-5-(1H-imidazol-2-yl)-11-(2-phenylmethoxyethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-5-(1H-imidazol-2-yl)-11-(2-phenylmethoxyethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-5-(1H-imidazol-2-yl)-11-(2-phenylmethoxyethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1c(-c2ncc[nH]2)ccc2n1C[C@H]1C[C@@H]2CN(CCOCc2ccccc2)C1.
What is the InChIKey of (1R,9S)-5-(1H-imidazol-2-yl)-11-(2-phenylmethoxyethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is UFWVEEGBYAVIMG-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H26N4O2/c28-23-20(22-24-8-9-25-22)6-7-21-19-12-18(14-27(21)23)13-26(15-19)10-11-29-16-17-4-2-1-3-5-17/h1-9,18-19H,10-16H2,(H,24,25)/t18-,19+/m0/s1.
What are the key properties of (1R,9S)-5-(1H-imidazol-2-yl)-11-(2-phenylmethoxyethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-5-(1H-imidazol-2-yl)-11-(2-phenylmethoxyethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 390.49 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5-(1H-imidazol-2-yl)-11-(2-phenylmethoxyethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 172673028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).