N-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide

C16H17FN2O2 — CID 3240961

IUPACN-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1noc2c1CCCCC2
InChIInChI=1S/C16H17FN2O2/c17-12-8-6-11(7-9-12)10-18-16(20)15-13-4-2-1-3-5-14(13)21-19-15/h6-9H,1-5,10H2,(H,18,20)
InChIKeyJSMADQHZSMCFFC-UHFFFAOYSA-N
MW288.32 g/mol
LogP3.01
Rot. Bonds3

About N-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide

N-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide (PubChem CID 3240961) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
PubChem CID3240961
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC NameN-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1noc2c1CCCCC2
InChIInChI=1S/C16H17FN2O2/c17-12-8-6-11(7-9-12)10-18-16(20)15-13-4-2-1-3-5-14(13)21-19-15/h6-9H,1-5,10H2,(H,18,20)
InChIKeyJSMADQHZSMCFFC-UHFFFAOYSA-N
XLogP3.01
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide (CID 3240961) is N-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide is O=C(NCc1ccc(F)cc1)c1noc2c1CCCCC2.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide?
The InChIKey is JSMADQHZSMCFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2/c17-12-8-6-11(7-9-12)10-18-16(20)15-13-4-2-1-3-5-14(13)21-19-15/h6-9H,1-5,10H2,(H,18,20).
What are the key properties of N-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide?
N-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide has a molecular weight of 288.32 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide is sourced from PubChem (CID 3240961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).