2-(5-chloro-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl)-2-methylpropanoic acid

C16H15ClN2O3 — CID 58091545

IUPAC2-(5-chloro-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl)-2-methylpropanoic acid
SMILESCc1ccc2c(n1)Oc1nc(Cl)ccc1C2C(C)(C)C(=O)O
InChIInChI=1S/C16H15ClN2O3/c1-8-4-5-9-12(16(2,3)15(20)21)10-6-7-11(17)19-14(10)22-13(9)18-8/h4-7,12H,1-3H3,(H,20,21)
InChIKeyJQSNECOIMDQUAR-UHFFFAOYSA-N
MW318.76 g/mol
LogP3.79
Rot. Bonds2

About 2-(5-chloro-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl)-2-methylpropanoic acid

2-(5-chloro-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl)-2-methylpropanoic acid (PubChem CID 58091545) has the molecular formula C16H15ClN2O3 and a molecular weight of 318.76 g/mol. Its IUPAC name is 2-(5-chloro-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(5-chloro-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl)-2-methylpropanoic acid
PubChem CID58091545
Molecular FormulaC16H15ClN2O3
Molecular Weight318.76 g/mol
Exact Mass318.08
IUPAC Name2-(5-chloro-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl)-2-methylpropanoic acid
SMILESCc1ccc2c(n1)Oc1nc(Cl)ccc1C2C(C)(C)C(=O)O
InChIInChI=1S/C16H15ClN2O3/c1-8-4-5-9-12(16(2,3)15(20)21)10-6-7-11(17)19-14(10)22-13(9)18-8/h4-7,12H,1-3H3,(H,20,21)
InChIKeyJQSNECOIMDQUAR-UHFFFAOYSA-N
XLogP3.79
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-(5-chloro-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl)-2-methylpropanoic acid with MolForge

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Related Compounds

2-[(9S)-5-[4-(2-hydroxypropan-2-yl)phenyl]-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoic acid
CID 58091560
2-[(9S)-5-(4-acetylphenyl)-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoic acid
CID 58091514
2-[5-chloro-13-[4-(dimethylcarbamoyl)phenyl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoic acid
CID 58091534
N,N-dimethyl-4-[(9R)-13-methyl-9-[2-methyl-1-[(2-methyltetrazol-5-yl)amino]-1-oxopropan-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzamide
CID 66853749
2-[5-chloro-13-[4-(dimethylcarbamoyl)phenyl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]prop-2-enoic acid
CID 88983625
2-[5-[4-(dimethylcarbamoyl)phenyl]-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]prop-2-enoic acid
CID 88983508
4-(9,13-dimethyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl)benzaldehyde
CID 89134715
CID 87258887
CID 87258887
2-chloro-6-methylpyridine;hydrochloride
CID 22645126
4,7-dimethyl-1a,9b-dihydrooxireno[2,3-f][1,10]phenanthroline
CID 90290134
2-tert-butylsulfanyl-6-methylpyridine-3-carboxylic acid
CID 62701421
2-[(3,6-dichloro-2-pyridinyl)methylsulfanyl]-2-methylpropanoic acid
CID 81222737

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl)-2-methylpropanoic acid?
The IUPAC name of 2-(5-chloro-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl)-2-methylpropanoic acid (CID 58091545) is 2-(5-chloro-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(5-chloro-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl)-2-methylpropanoic acid?
The canonical SMILES for 2-(5-chloro-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl)-2-methylpropanoic acid is Cc1ccc2c(n1)Oc1nc(Cl)ccc1C2C(C)(C)C(=O)O.
What is the InChIKey of 2-(5-chloro-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl)-2-methylpropanoic acid?
The InChIKey is JQSNECOIMDQUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O3/c1-8-4-5-9-12(16(2,3)15(20)21)10-6-7-11(17)19-14(10)22-13(9)18-8/h4-7,12H,1-3H3,(H,20,21).
What are the key properties of 2-(5-chloro-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl)-2-methylpropanoic acid?
2-(5-chloro-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl)-2-methylpropanoic acid has a molecular weight of 318.76 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl)-2-methylpropanoic acid is sourced from PubChem (CID 58091545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).