(1S,8R)-9-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

C22H28N4O3 — CID 155508518

IUPAC(1S,8R)-9-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESO=C1C[C@H]2N(Cc3ccccc3OCCCCn3ccnc3)CC[C@]23OCCN13
InChIInChI=1S/C22H28N4O3/c27-21-15-20-22(26(21)12-14-29-22)7-10-25(20)16-18-5-1-2-6-19(18)28-13-4-3-9-24-11-8-23-17-24/h1-2,5-6,8,11,17,20H,3-4,7,9-10,12-16H2/t20-,22+/m1/s1
InChIKeyUQUCSKCPZCQLIO-IRLDBZIGSA-N
MW396.49 g/mol
LogP2.28
Rot. Bonds8

About (1S,8R)-9-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

(1S,8R)-9-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 155508518) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is (1S,8R)-9-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,8R)-9-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID155508518
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name(1S,8R)-9-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESO=C1C[C@H]2N(Cc3ccccc3OCCCCn3ccnc3)CC[C@]23OCCN13
InChIInChI=1S/C22H28N4O3/c27-21-15-20-22(26(21)12-14-29-22)7-10-25(20)16-18-5-1-2-6-19(18)28-13-4-3-9-24-11-8-23-17-24/h1-2,5-6,8,11,17,20H,3-4,7,9-10,12-16H2/t20-,22+/m1/s1
InChIKeyUQUCSKCPZCQLIO-IRLDBZIGSA-N
XLogP2.28
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

formic acid;(1S,8R)-9-[[2-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155938192
4-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-1,4-oxazepane-6-carboxylic acid
CID 138384911
(1S,8R)-9-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154819987
(1S,8R)-9-(2-propoxybenzoyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154823385
2-[(1S,5S)-9-[[2-(3-imidazol-1-ylpropoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 164694277
(1S,8R)-9-[[3-(3-piperidin-1-ylpropoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155504905
2-[(2S)-1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]piperidin-2-yl]pyridine
CID 95726729
1-[4-(2-phenylphenoxy)butyl]imidazole
CID 4998739
(3R,4R)-4-(hydroxymethyl)-1-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-4-propylpiperidin-3-ol
CID 155911930
oxalic acid;1-[4-(2-prop-2-enylphenoxy)butyl]imidazole
CID 2923042
(1S,5R)-4-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 155500940
1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-(oxan-4-yl)piperazine
CID 77080171

Frequently Asked Questions

What is the IUPAC name of (1S,8R)-9-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,8R)-9-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 155508518) is (1S,8R)-9-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for (1S,8R)-9-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,8R)-9-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is O=C1C[C@H]2N(Cc3ccccc3OCCCCn3ccnc3)CC[C@]23OCCN13.
What is the InChIKey of (1S,8R)-9-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is UQUCSKCPZCQLIO-IRLDBZIGSA-N. The full InChI is InChI=1S/C22H28N4O3/c27-21-15-20-22(26(21)12-14-29-22)7-10-25(20)16-18-5-1-2-6-19(18)28-13-4-3-9-24-11-8-23-17-24/h1-2,5-6,8,11,17,20H,3-4,7,9-10,12-16H2/t20-,22+/m1/s1.
What are the key properties of (1S,8R)-9-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,8R)-9-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 396.49 g/mol, XLogP of 2.28, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-9-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 155508518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).