(3R,7R)-3-amino-1-(cyclopropylmethyl)-7-phenylazepan-2-one

C16H22N2O — CID 58844838

IUPAC(3R,7R)-3-amino-1-(cyclopropylmethyl)-7-phenylazepan-2-one
SMILESN[C@@H]1CCC[C@H](c2ccccc2)N(CC2CC2)C1=O
InChIInChI=1S/C16H22N2O/c17-14-7-4-8-15(13-5-2-1-3-6-13)18(16(14)19)11-12-9-10-12/h1-3,5-6,12,14-15H,4,7-11,17H2/t14-,15-/m1/s1
InChIKeyJETZGRNXAIYYAB-HUUCEWRRSA-N
MW258.36 g/mol
LogP2.48
Rot. Bonds3

About (3R,7R)-3-amino-1-(cyclopropylmethyl)-7-phenylazepan-2-one

(3R,7R)-3-amino-1-(cyclopropylmethyl)-7-phenylazepan-2-one (PubChem CID 58844838) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is (3R,7R)-3-amino-1-(cyclopropylmethyl)-7-phenylazepan-2-one.

Molecular Properties

Compound Name(3R,7R)-3-amino-1-(cyclopropylmethyl)-7-phenylazepan-2-one
PubChem CID58844838
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name(3R,7R)-3-amino-1-(cyclopropylmethyl)-7-phenylazepan-2-one
SMILESN[C@@H]1CCC[C@H](c2ccccc2)N(CC2CC2)C1=O
InChIInChI=1S/C16H22N2O/c17-14-7-4-8-15(13-5-2-1-3-6-13)18(16(14)19)11-12-9-10-12/h1-3,5-6,12,14-15H,4,7-11,17H2/t14-,15-/m1/s1
InChIKeyJETZGRNXAIYYAB-HUUCEWRRSA-N
XLogP2.48
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,7R)-3-amino-1-(cyclopropylmethyl)-7-phenylazepan-2-one?
The IUPAC name of (3R,7R)-3-amino-1-(cyclopropylmethyl)-7-phenylazepan-2-one (CID 58844838) is (3R,7R)-3-amino-1-(cyclopropylmethyl)-7-phenylazepan-2-one.
What is the SMILES notation for (3R,7R)-3-amino-1-(cyclopropylmethyl)-7-phenylazepan-2-one?
The canonical SMILES for (3R,7R)-3-amino-1-(cyclopropylmethyl)-7-phenylazepan-2-one is N[C@@H]1CCC[C@H](c2ccccc2)N(CC2CC2)C1=O.
What is the InChIKey of (3R,7R)-3-amino-1-(cyclopropylmethyl)-7-phenylazepan-2-one?
The InChIKey is JETZGRNXAIYYAB-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H22N2O/c17-14-7-4-8-15(13-5-2-1-3-6-13)18(16(14)19)11-12-9-10-12/h1-3,5-6,12,14-15H,4,7-11,17H2/t14-,15-/m1/s1.
What are the key properties of (3R,7R)-3-amino-1-(cyclopropylmethyl)-7-phenylazepan-2-one?
(3R,7R)-3-amino-1-(cyclopropylmethyl)-7-phenylazepan-2-one has a molecular weight of 258.36 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7R)-3-amino-1-(cyclopropylmethyl)-7-phenylazepan-2-one is sourced from PubChem (CID 58844838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).