[9-[2-(5-fluoro-3-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone;hydrochloride

C23H29ClFN3O2 — CID 130202680

IUPAC[9-[2-(5-fluoro-3-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone;hydrochloride
SMILESCC1CN(C(=O)c2ccccc2)CC2(CCN(CCc3cncc(F)c3)CC2)O1.Cl
InChIInChI=1S/C23H28FN3O2.ClH/c1-18-16-27(22(28)20-5-3-2-4-6-20)17-23(29-18)8-11-26(12-9-23)10-7-19-13-21(24)15-25-14-19;/h2-6,13-15,18H,7-12,16-17H2,1H3;1H
InChIKeyZVBANDIBGLXQKA-UHFFFAOYSA-N
MW433.96 g/mol
LogP3.58
Rot. Bonds4

About [9-[2-(5-fluoro-3-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone;hydrochloride

[9-[2-(5-fluoro-3-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone;hydrochloride (PubChem CID 130202680) has the molecular formula C23H29ClFN3O2 and a molecular weight of 433.96 g/mol. Its IUPAC name is [9-[2-(5-fluoro-3-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone;hydrochloride.

Molecular Properties

Compound Name[9-[2-(5-fluoro-3-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone;hydrochloride
PubChem CID130202680
Molecular FormulaC23H29ClFN3O2
Molecular Weight433.96 g/mol
Exact Mass433.19
IUPAC Name[9-[2-(5-fluoro-3-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone;hydrochloride
SMILESCC1CN(C(=O)c2ccccc2)CC2(CCN(CCc3cncc(F)c3)CC2)O1.Cl
InChIInChI=1S/C23H28FN3O2.ClH/c1-18-16-27(22(28)20-5-3-2-4-6-20)17-23(29-18)8-11-26(12-9-23)10-7-19-13-21(24)15-25-14-19;/h2-6,13-15,18H,7-12,16-17H2,1H3;1H
InChIKeyZVBANDIBGLXQKA-UHFFFAOYSA-N
XLogP3.58
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.96
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [9-[2-(5-fluoro-3-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone;hydrochloride?
The IUPAC name of [9-[2-(5-fluoro-3-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone;hydrochloride (CID 130202680) is [9-[2-(5-fluoro-3-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone;hydrochloride.
What is the SMILES notation for [9-[2-(5-fluoro-3-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone;hydrochloride?
The canonical SMILES for [9-[2-(5-fluoro-3-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone;hydrochloride is CC1CN(C(=O)c2ccccc2)CC2(CCN(CCc3cncc(F)c3)CC2)O1.Cl.
What is the InChIKey of [9-[2-(5-fluoro-3-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone;hydrochloride?
The InChIKey is ZVBANDIBGLXQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O2.ClH/c1-18-16-27(22(28)20-5-3-2-4-6-20)17-23(29-18)8-11-26(12-9-23)10-7-19-13-21(24)15-25-14-19;/h2-6,13-15,18H,7-12,16-17H2,1H3;1H.
What are the key properties of [9-[2-(5-fluoro-3-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone;hydrochloride?
[9-[2-(5-fluoro-3-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone;hydrochloride has a molecular weight of 433.96 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[2-(5-fluoro-3-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone;hydrochloride is sourced from PubChem (CID 130202680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).