2-methyl-2-(3-methylphenoxy)-1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]propan-1-one

C19H24N4O3 — CID 118785651

IUPAC2-methyl-2-(3-methylphenoxy)-1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]propan-1-one
SMILESCc1cccc(OC(C)(C)C(=O)N2CC[C@@H]3OCc4cnnn4[C@H]3C2)c1
InChIInChI=1S/C19H24N4O3/c1-13-5-4-6-15(9-13)26-19(2,3)18(24)22-8-7-17-16(11-22)23-14(12-25-17)10-20-21-23/h4-6,9-10,16-17H,7-8,11-12H2,1-3H3/t16-,17-/m0/s1
InChIKeyYFRFPFNYLGJROU-IRXDYDNUSA-N
MW356.43 g/mol
LogP2.12
Rot. Bonds3

About 2-methyl-2-(3-methylphenoxy)-1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]propan-1-one

2-methyl-2-(3-methylphenoxy)-1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]propan-1-one (PubChem CID 118785651) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is 2-methyl-2-(3-methylphenoxy)-1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-2-(3-methylphenoxy)-1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]propan-1-one
PubChem CID118785651
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name2-methyl-2-(3-methylphenoxy)-1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]propan-1-one
SMILESCc1cccc(OC(C)(C)C(=O)N2CC[C@@H]3OCc4cnnn4[C@H]3C2)c1
InChIInChI=1S/C19H24N4O3/c1-13-5-4-6-15(9-13)26-19(2,3)18(24)22-8-7-17-16(11-22)23-14(12-25-17)10-20-21-23/h4-6,9-10,16-17H,7-8,11-12H2,1-3H3/t16-,17-/m0/s1
InChIKeyYFRFPFNYLGJROU-IRXDYDNUSA-N
XLogP2.12
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-methyl-2-(3-methylphenoxy)-1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]propan-1-one with MolForge

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Related Compounds

[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
(1S,9S)-N-(2,4-dimethoxyphenyl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxamide
CID 118778233
[(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
(5-chloro-2-methylphenyl)-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone
CID 118795051
1-[3-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-methyl-2-(3-methylphenoxy)propan-1-one
CID 127251077
(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
(1S,9S)-N-cyclohexyl-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxamide
CID 118794652
1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 118765407
2-methyl-2-(3-methylphenoxy)-1-[2-[6-(pyrazin-2-ylamino)-2-pyridinyl]morpholin-4-yl]propan-1-one
CID 110093026
2-(4-fluorophenoxy)-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]ethanone
CID 118784387
(4-chloro-1-ethylpyrazol-5-yl)-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone
CID 118773391
1-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-methyl-2-(3-methylphenoxy)propan-1-one
CID 135099359

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(3-methylphenoxy)-1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]propan-1-one?
The IUPAC name of 2-methyl-2-(3-methylphenoxy)-1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]propan-1-one (CID 118785651) is 2-methyl-2-(3-methylphenoxy)-1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]propan-1-one.
What is the SMILES notation for 2-methyl-2-(3-methylphenoxy)-1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]propan-1-one?
The canonical SMILES for 2-methyl-2-(3-methylphenoxy)-1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]propan-1-one is Cc1cccc(OC(C)(C)C(=O)N2CC[C@@H]3OCc4cnnn4[C@H]3C2)c1.
What is the InChIKey of 2-methyl-2-(3-methylphenoxy)-1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]propan-1-one?
The InChIKey is YFRFPFNYLGJROU-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-13-5-4-6-15(9-13)26-19(2,3)18(24)22-8-7-17-16(11-22)23-14(12-25-17)10-20-21-23/h4-6,9-10,16-17H,7-8,11-12H2,1-3H3/t16-,17-/m0/s1.
What are the key properties of 2-methyl-2-(3-methylphenoxy)-1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]propan-1-one?
2-methyl-2-(3-methylphenoxy)-1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]propan-1-one has a molecular weight of 356.43 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(3-methylphenoxy)-1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]propan-1-one is sourced from PubChem (CID 118785651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).