[3-(methoxymethyl)phenyl]-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone

C17H20N4O3 — CID 118776737

IUPAC[3-(methoxymethyl)phenyl]-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone
SMILESCOCc1cccc(C(=O)N2CC[C@@H]3OCc4cnnn4[C@H]3C2)c1
InChIInChI=1S/C17H20N4O3/c1-23-10-12-3-2-4-13(7-12)17(22)20-6-5-16-15(9-20)21-14(11-24-16)8-18-19-21/h2-4,7-8,15-16H,5-6,9-11H2,1H3/t15-,16-/m0/s1
InChIKeyBKWBEXNPWRIAIS-HOTGVXAUSA-N
MW328.37 g/mol
LogP1.41
Rot. Bonds3

About [3-(methoxymethyl)phenyl]-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone

[3-(methoxymethyl)phenyl]-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone (PubChem CID 118776737) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is [3-(methoxymethyl)phenyl]-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone.

Molecular Properties

Compound Name[3-(methoxymethyl)phenyl]-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone
PubChem CID118776737
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name[3-(methoxymethyl)phenyl]-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone
SMILESCOCc1cccc(C(=O)N2CC[C@@H]3OCc4cnnn4[C@H]3C2)c1
InChIInChI=1S/C17H20N4O3/c1-23-10-12-3-2-4-13(7-12)17(22)20-6-5-16-15(9-20)21-14(11-24-16)8-18-19-21/h2-4,7-8,15-16H,5-6,9-11H2,1H3/t15-,16-/m0/s1
InChIKeyBKWBEXNPWRIAIS-HOTGVXAUSA-N
XLogP1.41
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3-(methoxymethyl)phenyl]-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone with MolForge

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Related Compounds

[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 118772108
(2-chlorophenyl)-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone
CID 118762515
[(3R)-3-aminopyrrolidin-1-yl]-[3-(methoxymethyl)phenyl]methanone;hydrochloride
CID 119413252
4-methyl-3-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-12-carbonyl]benzenesulfonamide
CID 118786383
6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone
CID 118772817
(2,6-difluoro-4-methoxyphenyl)-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone
CID 118784694
[2-(2-fluorophenyl)phenyl]-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone
CID 118779013
(1-ethyl-3-propan-2-ylpyrazol-5-yl)-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone
CID 118762351
1-methyl-4-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-12-carbonyl]quinolin-2-one
CID 118778331
3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-(methoxymethyl)phenyl]methanone
CID 119639155
1,1-dimethyl-3-[2-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-2-oxoethyl]urea
CID 118766130
(2-methylsulfanylpyrimidin-5-yl)-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone
CID 118771922

Frequently Asked Questions

What is the IUPAC name of [3-(methoxymethyl)phenyl]-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone?
The IUPAC name of [3-(methoxymethyl)phenyl]-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone (CID 118776737) is [3-(methoxymethyl)phenyl]-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone.
What is the SMILES notation for [3-(methoxymethyl)phenyl]-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone?
The canonical SMILES for [3-(methoxymethyl)phenyl]-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone is COCc1cccc(C(=O)N2CC[C@@H]3OCc4cnnn4[C@H]3C2)c1.
What is the InChIKey of [3-(methoxymethyl)phenyl]-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone?
The InChIKey is BKWBEXNPWRIAIS-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-23-10-12-3-2-4-13(7-12)17(22)20-6-5-16-15(9-20)21-14(11-24-16)8-18-19-21/h2-4,7-8,15-16H,5-6,9-11H2,1H3/t15-,16-/m0/s1.
What are the key properties of [3-(methoxymethyl)phenyl]-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone?
[3-(methoxymethyl)phenyl]-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone has a molecular weight of 328.37 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methoxymethyl)phenyl]-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone is sourced from PubChem (CID 118776737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).