(3S)-3-(prop-1-en-2-ylamino)azepan-2-one

C9H16N2O — CID 163115031

IUPAC(3S)-3-(prop-1-en-2-ylamino)azepan-2-one
SMILESC=C(C)N[C@H]1CCCCNC1=O
InChIInChI=1S/C9H16N2O/c1-7(2)11-8-5-3-4-6-10-9(8)12/h8,11H,1,3-6H2,2H3,(H,10,12)/t8-/m0/s1
InChIKeyWRABZUCKFZQQSB-QMMMGPOBSA-N
MW168.24 g/mol
LogP0.78
Rot. Bonds2

About (3S)-3-(prop-1-en-2-ylamino)azepan-2-one

(3S)-3-(prop-1-en-2-ylamino)azepan-2-one (PubChem CID 163115031) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is (3S)-3-(prop-1-en-2-ylamino)azepan-2-one.

Molecular Properties

Compound Name(3S)-3-(prop-1-en-2-ylamino)azepan-2-one
PubChem CID163115031
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name(3S)-3-(prop-1-en-2-ylamino)azepan-2-one
SMILESC=C(C)N[C@H]1CCCCNC1=O
InChIInChI=1S/C9H16N2O/c1-7(2)11-8-5-3-4-6-10-9(8)12/h8,11H,1,3-6H2,2H3,(H,10,12)/t8-/m0/s1
InChIKeyWRABZUCKFZQQSB-QMMMGPOBSA-N
XLogP0.78
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(prop-1-en-2-ylamino)azepan-2-one?
The IUPAC name of (3S)-3-(prop-1-en-2-ylamino)azepan-2-one (CID 163115031) is (3S)-3-(prop-1-en-2-ylamino)azepan-2-one.
What is the SMILES notation for (3S)-3-(prop-1-en-2-ylamino)azepan-2-one?
The canonical SMILES for (3S)-3-(prop-1-en-2-ylamino)azepan-2-one is C=C(C)N[C@H]1CCCCNC1=O.
What is the InChIKey of (3S)-3-(prop-1-en-2-ylamino)azepan-2-one?
The InChIKey is WRABZUCKFZQQSB-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H16N2O/c1-7(2)11-8-5-3-4-6-10-9(8)12/h8,11H,1,3-6H2,2H3,(H,10,12)/t8-/m0/s1.
What are the key properties of (3S)-3-(prop-1-en-2-ylamino)azepan-2-one?
(3S)-3-(prop-1-en-2-ylamino)azepan-2-one has a molecular weight of 168.24 g/mol, XLogP of 0.78, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(prop-1-en-2-ylamino)azepan-2-one is sourced from PubChem (CID 163115031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).