2-(4-chloro-2-methylphenoxy)-1-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]ethanone

C17H19ClN4O3 — CID 118792514

IUPAC2-(4-chloro-2-methylphenoxy)-1-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]ethanone
SMILESCc1cc(Cl)ccc1OCC(=O)N1CC[C@H]2OCc3cnnn3[C@H]2C1
InChIInChI=1S/C17H19ClN4O3/c1-11-6-12(18)2-3-15(11)25-10-17(23)21-5-4-16-14(8-21)22-13(9-24-16)7-19-20-22/h2-3,6-7,14,16H,4-5,8-10H2,1H3/t14-,16+/m0/s1
InChIKeyTWSKYWMETZOBLL-GOEBONIOSA-N
MW362.82 g/mol
LogP1.99
Rot. Bonds3

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

2-(4-chloro-2-methylphenoxy)-1-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]ethanone (PubChem CID 118792514) has the molecular formula C17H19ClN4O3 and a molecular weight of 362.82 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenoxy)-1-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]ethanone.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenoxy)-1-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]ethanone
PubChem CID118792514
Molecular FormulaC17H19ClN4O3
Molecular Weight362.82 g/mol
Exact Mass362.11
IUPAC Name2-(4-chloro-2-methylphenoxy)-1-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]ethanone
SMILESCc1cc(Cl)ccc1OCC(=O)N1CC[C@H]2OCc3cnnn3[C@H]2C1
InChIInChI=1S/C17H19ClN4O3/c1-11-6-12(18)2-3-15(11)25-10-17(23)21-5-4-16-14(8-21)22-13(9-24-16)7-19-20-22/h2-3,6-7,14,16H,4-5,8-10H2,1H3/t14-,16+/m0/s1
InChIKeyTWSKYWMETZOBLL-GOEBONIOSA-N
XLogP1.99
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.82
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-[2-(4-chloro-2-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 63032157
2-(4-chloro-2-methylphenoxy)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone
CID 897056
2-[(2R)-4-[2-(4-chloro-2-methylphenoxy)acetyl]morpholin-2-yl]acetic acid
CID 125118700
2-(4-chloro-2-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79403806
1-[2-(4-chloro-2-methylphenoxy)acetyl]piperidine-4-carboxylic acid
CID 9156731
2-(4-chloro-2-methylphenoxy)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119559678
3-methyl-5-[2-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione
CID 118790380
2-(4-chloro-2-methylphenoxy)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]ethanone
CID 119621572
2-(4-chloro-2-methylphenoxy)-1-(3,4-dihydroxy-4-methylpiperidin-1-yl)ethanone
CID 156607082
[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-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(4-chloro-2-methylphenoxy)ethanone
CID 172897287
1-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(4-chloro-2-methylphenoxy)ethanone
CID 154803353

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenoxy)-1-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]ethanone?
The IUPAC name of 2-(4-chloro-2-methylphenoxy)-1-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]ethanone (CID 118792514) is 2-(4-chloro-2-methylphenoxy)-1-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]ethanone.
What is the SMILES notation for 2-(4-chloro-2-methylphenoxy)-1-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]ethanone?
The canonical SMILES for 2-(4-chloro-2-methylphenoxy)-1-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]ethanone is Cc1cc(Cl)ccc1OCC(=O)N1CC[C@H]2OCc3cnnn3[C@H]2C1.
What is the InChIKey of 2-(4-chloro-2-methylphenoxy)-1-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]ethanone?
The InChIKey is TWSKYWMETZOBLL-GOEBONIOSA-N. The full InChI is InChI=1S/C17H19ClN4O3/c1-11-6-12(18)2-3-15(11)25-10-17(23)21-5-4-16-14(8-21)22-13(9-24-16)7-19-20-22/h2-3,6-7,14,16H,4-5,8-10H2,1H3/t14-,16+/m0/s1.
What are the key properties of 2-(4-chloro-2-methylphenoxy)-1-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]ethanone?
2-(4-chloro-2-methylphenoxy)-1-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]ethanone has a molecular weight of 362.82 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenoxy)-1-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]ethanone is sourced from PubChem (CID 118792514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).