(5R)-N-[(2R)-1-(4-fluorophenoxy)propan-2-yl]-5-methyl-1,4-oxazepane-4-carboxamide

C16H23FN2O3 — CID 97128552

IUPAC(5R)-N-[(2R)-1-(4-fluorophenoxy)propan-2-yl]-5-methyl-1,4-oxazepane-4-carboxamide
SMILESC[C@H](COc1ccc(F)cc1)NC(=O)N1CCOCC[C@H]1C
InChIInChI=1S/C16H23FN2O3/c1-12(11-22-15-5-3-14(17)4-6-15)18-16(20)19-8-10-21-9-7-13(19)2/h3-6,12-13H,7-11H2,1-2H3,(H,18,20)/t12-,13-/m1/s1
InChIKeyBVWVUBLGDZBJQE-CHWSQXEVSA-N
MW310.37 g/mol
LogP2.41
Rot. Bonds4

About (5R)-N-[(2R)-1-(4-fluorophenoxy)propan-2-yl]-5-methyl-1,4-oxazepane-4-carboxamide

(5R)-N-[(2R)-1-(4-fluorophenoxy)propan-2-yl]-5-methyl-1,4-oxazepane-4-carboxamide (PubChem CID 97128552) has the molecular formula C16H23FN2O3 and a molecular weight of 310.37 g/mol. Its IUPAC name is (5R)-N-[(2R)-1-(4-fluorophenoxy)propan-2-yl]-5-methyl-1,4-oxazepane-4-carboxamide.

Molecular Properties

Compound Name(5R)-N-[(2R)-1-(4-fluorophenoxy)propan-2-yl]-5-methyl-1,4-oxazepane-4-carboxamide
PubChem CID97128552
Molecular FormulaC16H23FN2O3
Molecular Weight310.37 g/mol
Exact Mass310.17
IUPAC Name(5R)-N-[(2R)-1-(4-fluorophenoxy)propan-2-yl]-5-methyl-1,4-oxazepane-4-carboxamide
SMILESC[C@H](COc1ccc(F)cc1)NC(=O)N1CCOCC[C@H]1C
InChIInChI=1S/C16H23FN2O3/c1-12(11-22-15-5-3-14(17)4-6-15)18-16(20)19-8-10-21-9-7-13(19)2/h3-6,12-13H,7-11H2,1-2H3,(H,18,20)/t12-,13-/m1/s1
InChIKeyBVWVUBLGDZBJQE-CHWSQXEVSA-N
XLogP2.41
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R)-N-[(2R)-1-(4-fluorophenoxy)propan-2-yl]-5-methyl-1,4-oxazepane-4-carboxamide?
The IUPAC name of (5R)-N-[(2R)-1-(4-fluorophenoxy)propan-2-yl]-5-methyl-1,4-oxazepane-4-carboxamide (CID 97128552) is (5R)-N-[(2R)-1-(4-fluorophenoxy)propan-2-yl]-5-methyl-1,4-oxazepane-4-carboxamide.
What is the SMILES notation for (5R)-N-[(2R)-1-(4-fluorophenoxy)propan-2-yl]-5-methyl-1,4-oxazepane-4-carboxamide?
The canonical SMILES for (5R)-N-[(2R)-1-(4-fluorophenoxy)propan-2-yl]-5-methyl-1,4-oxazepane-4-carboxamide is C[C@H](COc1ccc(F)cc1)NC(=O)N1CCOCC[C@H]1C.
What is the InChIKey of (5R)-N-[(2R)-1-(4-fluorophenoxy)propan-2-yl]-5-methyl-1,4-oxazepane-4-carboxamide?
The InChIKey is BVWVUBLGDZBJQE-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H23FN2O3/c1-12(11-22-15-5-3-14(17)4-6-15)18-16(20)19-8-10-21-9-7-13(19)2/h3-6,12-13H,7-11H2,1-2H3,(H,18,20)/t12-,13-/m1/s1.
What are the key properties of (5R)-N-[(2R)-1-(4-fluorophenoxy)propan-2-yl]-5-methyl-1,4-oxazepane-4-carboxamide?
(5R)-N-[(2R)-1-(4-fluorophenoxy)propan-2-yl]-5-methyl-1,4-oxazepane-4-carboxamide has a molecular weight of 310.37 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-[(2R)-1-(4-fluorophenoxy)propan-2-yl]-5-methyl-1,4-oxazepane-4-carboxamide is sourced from PubChem (CID 97128552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).