N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]quinoline-3-carboxamide

C25H26FN5O2 — CID 46939226

IUPACN-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]quinoline-3-carboxamide
SMILESO=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1cnc2ccccc2c1
InChIInChI=1S/C25H26FN5O2/c26-20-5-3-6-21(15-20)31-17-29-24(33)25(31)8-11-30(12-9-25)13-10-27-23(32)19-14-18-4-1-2-7-22(18)28-16-19/h1-7,14-16H,8-13,17H2,(H,27,32)(H,29,33)
InChIKeyWSRKKOTYMZMVTM-UHFFFAOYSA-N
MW447.51 g/mol
LogP2.53
Rot. Bonds5

About N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]quinoline-3-carboxamide

N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]quinoline-3-carboxamide (PubChem CID 46939226) has the molecular formula C25H26FN5O2 and a molecular weight of 447.51 g/mol. Its IUPAC name is N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]quinoline-3-carboxamide
PubChem CID46939226
Molecular FormulaC25H26FN5O2
Molecular Weight447.51 g/mol
Exact Mass447.21
IUPAC NameN-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]quinoline-3-carboxamide
SMILESO=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1cnc2ccccc2c1
InChIInChI=1S/C25H26FN5O2/c26-20-5-3-6-21(15-20)31-17-29-24(33)25(31)8-11-30(12-9-25)13-10-27-23(32)19-14-18-4-1-2-7-22(18)28-16-19/h1-7,14-16H,8-13,17H2,(H,27,32)(H,29,33)
InChIKeyWSRKKOTYMZMVTM-UHFFFAOYSA-N
XLogP2.53
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]quinoline-3-carboxamide?
The IUPAC name of N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]quinoline-3-carboxamide (CID 46939226) is N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]quinoline-3-carboxamide.
What is the SMILES notation for N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]quinoline-3-carboxamide?
The canonical SMILES for N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]quinoline-3-carboxamide is O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1cnc2ccccc2c1.
What is the InChIKey of N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]quinoline-3-carboxamide?
The InChIKey is WSRKKOTYMZMVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O2/c26-20-5-3-6-21(15-20)31-17-29-24(33)25(31)8-11-30(12-9-25)13-10-27-23(32)19-14-18-4-1-2-7-22(18)28-16-19/h1-7,14-16H,8-13,17H2,(H,27,32)(H,29,33).
What are the key properties of N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]quinoline-3-carboxamide?
N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]quinoline-3-carboxamide has a molecular weight of 447.51 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]quinoline-3-carboxamide is sourced from PubChem (CID 46939226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).