N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-3-(3-fluorophenyl)-1,2-oxazole-5-carboxamide

C17H19FN2O4 — CID 110164148

IUPACN-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-3-(3-fluorophenyl)-1,2-oxazole-5-carboxamide
SMILESO=C(N[C@@H]1CCCC[C@@H](O)[C@@H]1O)c1cc(-c2cccc(F)c2)no1
InChIInChI=1S/C17H19FN2O4/c18-11-5-3-4-10(8-11)13-9-15(24-20-13)17(23)19-12-6-1-2-7-14(21)16(12)22/h3-5,8-9,12,14,16,21-22H,1-2,6-7H2,(H,19,23)/t12-,14-,16-/m1/s1
InChIKeyJASYZJQJOBNSJJ-XNRPHZJLSA-N
MW334.35 g/mol
LogP1.87
Rot. Bonds3

About N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-3-(3-fluorophenyl)-1,2-oxazole-5-carboxamide

N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-3-(3-fluorophenyl)-1,2-oxazole-5-carboxamide (PubChem CID 110164148) has the molecular formula C17H19FN2O4 and a molecular weight of 334.35 g/mol. Its IUPAC name is N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-3-(3-fluorophenyl)-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-3-(3-fluorophenyl)-1,2-oxazole-5-carboxamide
PubChem CID110164148
Molecular FormulaC17H19FN2O4
Molecular Weight334.35 g/mol
Exact Mass334.13
IUPAC NameN-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-3-(3-fluorophenyl)-1,2-oxazole-5-carboxamide
SMILESO=C(N[C@@H]1CCCC[C@@H](O)[C@@H]1O)c1cc(-c2cccc(F)c2)no1
InChIInChI=1S/C17H19FN2O4/c18-11-5-3-4-10(8-11)13-9-15(24-20-13)17(23)19-12-6-1-2-7-14(21)16(12)22/h3-5,8-9,12,14,16,21-22H,1-2,6-7H2,(H,19,23)/t12-,14-,16-/m1/s1
InChIKeyJASYZJQJOBNSJJ-XNRPHZJLSA-N
XLogP1.87
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-3-(3-fluorophenyl)-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-3-(3-fluorophenyl)-1,2-oxazole-5-carboxamide (CID 110164148) is N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-3-(3-fluorophenyl)-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-3-(3-fluorophenyl)-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-3-(3-fluorophenyl)-1,2-oxazole-5-carboxamide is O=C(N[C@@H]1CCCC[C@@H](O)[C@@H]1O)c1cc(-c2cccc(F)c2)no1.
What is the InChIKey of N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-3-(3-fluorophenyl)-1,2-oxazole-5-carboxamide?
The InChIKey is JASYZJQJOBNSJJ-XNRPHZJLSA-N. The full InChI is InChI=1S/C17H19FN2O4/c18-11-5-3-4-10(8-11)13-9-15(24-20-13)17(23)19-12-6-1-2-7-14(21)16(12)22/h3-5,8-9,12,14,16,21-22H,1-2,6-7H2,(H,19,23)/t12-,14-,16-/m1/s1.
What are the key properties of N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-3-(3-fluorophenyl)-1,2-oxazole-5-carboxamide?
N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-3-(3-fluorophenyl)-1,2-oxazole-5-carboxamide has a molecular weight of 334.35 g/mol, XLogP of 1.87, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-3-(3-fluorophenyl)-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 110164148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).