(2R,7R)-2-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]-7-propylazepane-1-carboxylic acid

C16H23FN2O3 — CID 155127622

IUPAC(2R,7R)-2-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]-7-propylazepane-1-carboxylic acid
SMILESCCC[C@@H]1CCCC[C@H]([C@@H](O)c2cncc(F)c2)N1C(=O)O
InChIInChI=1S/C16H23FN2O3/c1-2-5-13-6-3-4-7-14(19(13)16(21)22)15(20)11-8-12(17)10-18-9-11/h8-10,13-15,20H,2-7H2,1H3,(H,21,22)/t13-,14-,15+/m1/s1
InChIKeyRXSBXYGWENLBTL-KFWWJZLASA-N
MW310.37 g/mol
LogP3.35
Rot. Bonds4

About (2R,7R)-2-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]-7-propylazepane-1-carboxylic acid

(2R,7R)-2-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]-7-propylazepane-1-carboxylic acid (PubChem CID 155127622) has the molecular formula C16H23FN2O3 and a molecular weight of 310.37 g/mol. Its IUPAC name is (2R,7R)-2-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]-7-propylazepane-1-carboxylic acid.

Molecular Properties

Compound Name(2R,7R)-2-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]-7-propylazepane-1-carboxylic acid
PubChem CID155127622
Molecular FormulaC16H23FN2O3
Molecular Weight310.37 g/mol
Exact Mass310.17
IUPAC Name(2R,7R)-2-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]-7-propylazepane-1-carboxylic acid
SMILESCCC[C@@H]1CCCC[C@H]([C@@H](O)c2cncc(F)c2)N1C(=O)O
InChIInChI=1S/C16H23FN2O3/c1-2-5-13-6-3-4-7-14(19(13)16(21)22)15(20)11-8-12(17)10-18-9-11/h8-10,13-15,20H,2-7H2,1H3,(H,21,22)/t13-,14-,15+/m1/s1
InChIKeyRXSBXYGWENLBTL-KFWWJZLASA-N
XLogP3.35
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,7R)-2-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]-7-propylazepane-1-carboxylic acid?
The IUPAC name of (2R,7R)-2-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]-7-propylazepane-1-carboxylic acid (CID 155127622) is (2R,7R)-2-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]-7-propylazepane-1-carboxylic acid.
What is the SMILES notation for (2R,7R)-2-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]-7-propylazepane-1-carboxylic acid?
The canonical SMILES for (2R,7R)-2-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]-7-propylazepane-1-carboxylic acid is CCC[C@@H]1CCCC[C@H]([C@@H](O)c2cncc(F)c2)N1C(=O)O.
What is the InChIKey of (2R,7R)-2-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]-7-propylazepane-1-carboxylic acid?
The InChIKey is RXSBXYGWENLBTL-KFWWJZLASA-N. The full InChI is InChI=1S/C16H23FN2O3/c1-2-5-13-6-3-4-7-14(19(13)16(21)22)15(20)11-8-12(17)10-18-9-11/h8-10,13-15,20H,2-7H2,1H3,(H,21,22)/t13-,14-,15+/m1/s1.
What are the key properties of (2R,7R)-2-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]-7-propylazepane-1-carboxylic acid?
(2R,7R)-2-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]-7-propylazepane-1-carboxylic acid has a molecular weight of 310.37 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7R)-2-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]-7-propylazepane-1-carboxylic acid is sourced from PubChem (CID 155127622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).