(3S)-3-[[3-(pyridin-2-ylmethoxy)phenyl]methylamino]azepan-2-one

C19H23N3O2 — CID 94531015

IUPAC(3S)-3-[[3-(pyridin-2-ylmethoxy)phenyl]methylamino]azepan-2-one
SMILESO=C1NCCCC[C@@H]1NCc1cccc(OCc2ccccn2)c1
InChIInChI=1S/C19H23N3O2/c23-19-18(9-2-4-11-21-19)22-13-15-6-5-8-17(12-15)24-14-16-7-1-3-10-20-16/h1,3,5-8,10,12,18,22H,2,4,9,11,13-14H2,(H,21,23)/t18-/m0/s1
InChIKeyNREZYTVBVMRXQJ-SFHVURJKSA-N
MW325.41 g/mol
LogP2.42
Rot. Bonds6

About (3S)-3-[[3-(pyridin-2-ylmethoxy)phenyl]methylamino]azepan-2-one

(3S)-3-[[3-(pyridin-2-ylmethoxy)phenyl]methylamino]azepan-2-one (PubChem CID 94531015) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is (3S)-3-[[3-(pyridin-2-ylmethoxy)phenyl]methylamino]azepan-2-one.

Molecular Properties

Compound Name(3S)-3-[[3-(pyridin-2-ylmethoxy)phenyl]methylamino]azepan-2-one
PubChem CID94531015
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name(3S)-3-[[3-(pyridin-2-ylmethoxy)phenyl]methylamino]azepan-2-one
SMILESO=C1NCCCC[C@@H]1NCc1cccc(OCc2ccccn2)c1
InChIInChI=1S/C19H23N3O2/c23-19-18(9-2-4-11-21-19)22-13-15-6-5-8-17(12-15)24-14-16-7-1-3-10-20-16/h1,3,5-8,10,12,18,22H,2,4,9,11,13-14H2,(H,21,23)/t18-/m0/s1
InChIKeyNREZYTVBVMRXQJ-SFHVURJKSA-N
XLogP2.42
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(pyridin-2-ylmethylamino)azepan-2-one
CID 43199271
3-[(3-ethoxyphenyl)methylamino]piperidin-2-one
CID 62092858
3-(pyridin-2-ylmethylamino)piperidin-2-one
CID 62092104
(3S)-3-(benzylamino)azepan-2-one
CID 40582762
(3R)-3-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]azepan-2-one
CID 1059014
3-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]azepan-2-one
CID 3938018
3-[[4-[(2-fluorophenyl)methoxy]phenyl]methylamino]azepan-2-one
CID 11267874
3-[(2-methoxy-4-pyridinyl)methylamino]azepan-2-one
CID 62989736
3-[(3,4-dichlorophenyl)methylamino]azepan-2-one
CID 43687986
3-[[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylamino]azepan-2-one
CID 56797273
N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]methanesulfonamide
CID 47064950
1-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]piperidine-2-carboxylic acid
CID 91843758

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[3-(pyridin-2-ylmethoxy)phenyl]methylamino]azepan-2-one?
The IUPAC name of (3S)-3-[[3-(pyridin-2-ylmethoxy)phenyl]methylamino]azepan-2-one (CID 94531015) is (3S)-3-[[3-(pyridin-2-ylmethoxy)phenyl]methylamino]azepan-2-one.
What is the SMILES notation for (3S)-3-[[3-(pyridin-2-ylmethoxy)phenyl]methylamino]azepan-2-one?
The canonical SMILES for (3S)-3-[[3-(pyridin-2-ylmethoxy)phenyl]methylamino]azepan-2-one is O=C1NCCCC[C@@H]1NCc1cccc(OCc2ccccn2)c1.
What is the InChIKey of (3S)-3-[[3-(pyridin-2-ylmethoxy)phenyl]methylamino]azepan-2-one?
The InChIKey is NREZYTVBVMRXQJ-SFHVURJKSA-N. The full InChI is InChI=1S/C19H23N3O2/c23-19-18(9-2-4-11-21-19)22-13-15-6-5-8-17(12-15)24-14-16-7-1-3-10-20-16/h1,3,5-8,10,12,18,22H,2,4,9,11,13-14H2,(H,21,23)/t18-/m0/s1.
What are the key properties of (3S)-3-[[3-(pyridin-2-ylmethoxy)phenyl]methylamino]azepan-2-one?
(3S)-3-[[3-(pyridin-2-ylmethoxy)phenyl]methylamino]azepan-2-one has a molecular weight of 325.41 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[3-(pyridin-2-ylmethoxy)phenyl]methylamino]azepan-2-one is sourced from PubChem (CID 94531015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).