(3S)-3-[4-(pyridin-3-ylmethoxy)phenoxy]azepan-2-one

C18H20N2O3 — CID 99839308

IUPAC(3S)-3-[4-(pyridin-3-ylmethoxy)phenoxy]azepan-2-one
SMILESO=C1NCCCC[C@@H]1Oc1ccc(OCc2cccnc2)cc1
InChIInChI=1S/C18H20N2O3/c21-18-17(5-1-2-11-20-18)23-16-8-6-15(7-9-16)22-13-14-4-3-10-19-12-14/h3-4,6-10,12,17H,1-2,5,11,13H2,(H,20,21)/t17-/m0/s1
InChIKeyQZHRPHGEPLHIGA-KRWDZBQOSA-N
MW312.37 g/mol
LogP2.71
Rot. Bonds5

About (3S)-3-[4-(pyridin-3-ylmethoxy)phenoxy]azepan-2-one

(3S)-3-[4-(pyridin-3-ylmethoxy)phenoxy]azepan-2-one (PubChem CID 99839308) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is (3S)-3-[4-(pyridin-3-ylmethoxy)phenoxy]azepan-2-one.

Molecular Properties

Compound Name(3S)-3-[4-(pyridin-3-ylmethoxy)phenoxy]azepan-2-one
PubChem CID99839308
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name(3S)-3-[4-(pyridin-3-ylmethoxy)phenoxy]azepan-2-one
SMILESO=C1NCCCC[C@@H]1Oc1ccc(OCc2cccnc2)cc1
InChIInChI=1S/C18H20N2O3/c21-18-17(5-1-2-11-20-18)23-16-8-6-15(7-9-16)22-13-14-4-3-10-19-12-14/h3-4,6-10,12,17H,1-2,5,11,13H2,(H,20,21)/t17-/m0/s1
InChIKeyQZHRPHGEPLHIGA-KRWDZBQOSA-N
XLogP2.71
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(pyridin-3-ylmethoxy)phenoxy]azepan-2-one?
The IUPAC name of (3S)-3-[4-(pyridin-3-ylmethoxy)phenoxy]azepan-2-one (CID 99839308) is (3S)-3-[4-(pyridin-3-ylmethoxy)phenoxy]azepan-2-one.
What is the SMILES notation for (3S)-3-[4-(pyridin-3-ylmethoxy)phenoxy]azepan-2-one?
The canonical SMILES for (3S)-3-[4-(pyridin-3-ylmethoxy)phenoxy]azepan-2-one is O=C1NCCCC[C@@H]1Oc1ccc(OCc2cccnc2)cc1.
What is the InChIKey of (3S)-3-[4-(pyridin-3-ylmethoxy)phenoxy]azepan-2-one?
The InChIKey is QZHRPHGEPLHIGA-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H20N2O3/c21-18-17(5-1-2-11-20-18)23-16-8-6-15(7-9-16)22-13-14-4-3-10-19-12-14/h3-4,6-10,12,17H,1-2,5,11,13H2,(H,20,21)/t17-/m0/s1.
What are the key properties of (3S)-3-[4-(pyridin-3-ylmethoxy)phenoxy]azepan-2-one?
(3S)-3-[4-(pyridin-3-ylmethoxy)phenoxy]azepan-2-one has a molecular weight of 312.37 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(pyridin-3-ylmethoxy)phenoxy]azepan-2-one is sourced from PubChem (CID 99839308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).