2-(chloromethyl)-N-heptan-4-ylcyclohepta[d][1,3]oxazole-7-carboxamide

C17H21ClN2O2 — CID 176534953

IUPAC2-(chloromethyl)-N-heptan-4-ylcyclohepta[d][1,3]oxazole-7-carboxamide
SMILESCCCC(CCC)NC(=O)C1=Cc2oc(CCl)nc2C=C=C1
InChIInChI=1S/C17H21ClN2O2/c1-3-6-13(7-4-2)19-17(21)12-8-5-9-14-15(10-12)22-16(11-18)20-14/h8-10,13H,3-4,6-7,11H2,1-2H3,(H,19,21)
InChIKeyDYTGTAWFAKOAHR-UHFFFAOYSA-N
MW320.82 g/mol
LogP4.06
Rot. Bonds7

About 2-(chloromethyl)-N-heptan-4-ylcyclohepta[d][1,3]oxazole-7-carboxamide

2-(chloromethyl)-N-heptan-4-ylcyclohepta[d][1,3]oxazole-7-carboxamide (PubChem CID 176534953) has the molecular formula C17H21ClN2O2 and a molecular weight of 320.82 g/mol. Its IUPAC name is 2-(chloromethyl)-N-heptan-4-ylcyclohepta[d][1,3]oxazole-7-carboxamide.

Molecular Properties

Compound Name2-(chloromethyl)-N-heptan-4-ylcyclohepta[d][1,3]oxazole-7-carboxamide
PubChem CID176534953
Molecular FormulaC17H21ClN2O2
Molecular Weight320.82 g/mol
Exact Mass320.13
IUPAC Name2-(chloromethyl)-N-heptan-4-ylcyclohepta[d][1,3]oxazole-7-carboxamide
SMILESCCCC(CCC)NC(=O)C1=Cc2oc(CCl)nc2C=C=C1
InChIInChI=1S/C17H21ClN2O2/c1-3-6-13(7-4-2)19-17(21)12-8-5-9-14-15(10-12)22-16(11-18)20-14/h8-10,13H,3-4,6-7,11H2,1-2H3,(H,19,21)
InChIKeyDYTGTAWFAKOAHR-UHFFFAOYSA-N
XLogP4.06
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-N-heptan-4-ylcyclohepta[d][1,3]oxazole-7-carboxamide?
The IUPAC name of 2-(chloromethyl)-N-heptan-4-ylcyclohepta[d][1,3]oxazole-7-carboxamide (CID 176534953) is 2-(chloromethyl)-N-heptan-4-ylcyclohepta[d][1,3]oxazole-7-carboxamide.
What is the SMILES notation for 2-(chloromethyl)-N-heptan-4-ylcyclohepta[d][1,3]oxazole-7-carboxamide?
The canonical SMILES for 2-(chloromethyl)-N-heptan-4-ylcyclohepta[d][1,3]oxazole-7-carboxamide is CCCC(CCC)NC(=O)C1=Cc2oc(CCl)nc2C=C=C1.
What is the InChIKey of 2-(chloromethyl)-N-heptan-4-ylcyclohepta[d][1,3]oxazole-7-carboxamide?
The InChIKey is DYTGTAWFAKOAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O2/c1-3-6-13(7-4-2)19-17(21)12-8-5-9-14-15(10-12)22-16(11-18)20-14/h8-10,13H,3-4,6-7,11H2,1-2H3,(H,19,21).
What are the key properties of 2-(chloromethyl)-N-heptan-4-ylcyclohepta[d][1,3]oxazole-7-carboxamide?
2-(chloromethyl)-N-heptan-4-ylcyclohepta[d][1,3]oxazole-7-carboxamide has a molecular weight of 320.82 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-N-heptan-4-ylcyclohepta[d][1,3]oxazole-7-carboxamide is sourced from PubChem (CID 176534953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).