(7R)-7-[(2R)-2-hydroxy-4-phenylbutyl]azepan-2-one

C16H23NO2 — CID 102319337

IUPAC(7R)-7-[(2R)-2-hydroxy-4-phenylbutyl]azepan-2-one
SMILESO=C1CCCC[C@H](C[C@H](O)CCc2ccccc2)N1
InChIInChI=1S/C16H23NO2/c18-15(11-10-13-6-2-1-3-7-13)12-14-8-4-5-9-16(19)17-14/h1-3,6-7,14-15,18H,4-5,8-12H2,(H,17,19)/t14-,15-/m1/s1
InChIKeyHWZONQRKKMMGIJ-HUUCEWRRSA-N
MW261.36 g/mol
LogP2.43
Rot. Bonds5

About (7R)-7-[(2R)-2-hydroxy-4-phenylbutyl]azepan-2-one

(7R)-7-[(2R)-2-hydroxy-4-phenylbutyl]azepan-2-one (PubChem CID 102319337) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is (7R)-7-[(2R)-2-hydroxy-4-phenylbutyl]azepan-2-one.

Molecular Properties

Compound Name(7R)-7-[(2R)-2-hydroxy-4-phenylbutyl]azepan-2-one
PubChem CID102319337
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name(7R)-7-[(2R)-2-hydroxy-4-phenylbutyl]azepan-2-one
SMILESO=C1CCCC[C@H](C[C@H](O)CCc2ccccc2)N1
InChIInChI=1S/C16H23NO2/c18-15(11-10-13-6-2-1-3-7-13)12-14-8-4-5-9-16(19)17-14/h1-3,6-7,14-15,18H,4-5,8-12H2,(H,17,19)/t14-,15-/m1/s1
InChIKeyHWZONQRKKMMGIJ-HUUCEWRRSA-N
XLogP2.43
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (7R)-7-[(2R)-2-hydroxy-4-phenylbutyl]azepan-2-one?
The IUPAC name of (7R)-7-[(2R)-2-hydroxy-4-phenylbutyl]azepan-2-one (CID 102319337) is (7R)-7-[(2R)-2-hydroxy-4-phenylbutyl]azepan-2-one.
What is the SMILES notation for (7R)-7-[(2R)-2-hydroxy-4-phenylbutyl]azepan-2-one?
The canonical SMILES for (7R)-7-[(2R)-2-hydroxy-4-phenylbutyl]azepan-2-one is O=C1CCCC[C@H](C[C@H](O)CCc2ccccc2)N1.
What is the InChIKey of (7R)-7-[(2R)-2-hydroxy-4-phenylbutyl]azepan-2-one?
The InChIKey is HWZONQRKKMMGIJ-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H23NO2/c18-15(11-10-13-6-2-1-3-7-13)12-14-8-4-5-9-16(19)17-14/h1-3,6-7,14-15,18H,4-5,8-12H2,(H,17,19)/t14-,15-/m1/s1.
What are the key properties of (7R)-7-[(2R)-2-hydroxy-4-phenylbutyl]azepan-2-one?
(7R)-7-[(2R)-2-hydroxy-4-phenylbutyl]azepan-2-one has a molecular weight of 261.36 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-[(2R)-2-hydroxy-4-phenylbutyl]azepan-2-one is sourced from PubChem (CID 102319337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).