1-(2-fluoroethyl)-3-[(3S,4S)-3-(hydroxymethyl)-1-[[(8S)-spiro[2.5]octan-8-yl]methyl]piperidin-4-yl]benzimidazol-2-one

C24H34FN3O2 — CID 155569742

IUPAC1-(2-fluoroethyl)-3-[(3S,4S)-3-(hydroxymethyl)-1-[[(8S)-spiro[2.5]octan-8-yl]methyl]piperidin-4-yl]benzimidazol-2-one
SMILESO=c1n(CCF)c2ccccc2n1[C@H]1CCN(C[C@H]2CCCCC23CC3)C[C@@H]1CO
InChIInChI=1S/C24H34FN3O2/c25-12-14-27-21-6-1-2-7-22(21)28(23(27)30)20-8-13-26(15-18(20)17-29)16-19-5-3-4-9-24(19)10-11-24/h1-2,6-7,18-20,29H,3-5,8-17H2/t18-,19-,20+/m1/s1
InChIKeyBVLXTLAFLGZNDJ-AQNXPRMDSA-N
MW415.55 g/mol
LogP3.60
Rot. Bonds6

About 1-(2-fluoroethyl)-3-[(3S,4S)-3-(hydroxymethyl)-1-[[(8S)-spiro[2.5]octan-8-yl]methyl]piperidin-4-yl]benzimidazol-2-one

1-(2-fluoroethyl)-3-[(3S,4S)-3-(hydroxymethyl)-1-[[(8S)-spiro[2.5]octan-8-yl]methyl]piperidin-4-yl]benzimidazol-2-one (PubChem CID 155569742) has the molecular formula C24H34FN3O2 and a molecular weight of 415.55 g/mol. Its IUPAC name is 1-(2-fluoroethyl)-3-[(3S,4S)-3-(hydroxymethyl)-1-[[(8S)-spiro[2.5]octan-8-yl]methyl]piperidin-4-yl]benzimidazol-2-one.

Molecular Properties

Compound Name1-(2-fluoroethyl)-3-[(3S,4S)-3-(hydroxymethyl)-1-[[(8S)-spiro[2.5]octan-8-yl]methyl]piperidin-4-yl]benzimidazol-2-one
PubChem CID155569742
Molecular FormulaC24H34FN3O2
Molecular Weight415.55 g/mol
Exact Mass415.26
IUPAC Name1-(2-fluoroethyl)-3-[(3S,4S)-3-(hydroxymethyl)-1-[[(8S)-spiro[2.5]octan-8-yl]methyl]piperidin-4-yl]benzimidazol-2-one
SMILESO=c1n(CCF)c2ccccc2n1[C@H]1CCN(C[C@H]2CCCCC23CC3)C[C@@H]1CO
InChIInChI=1S/C24H34FN3O2/c25-12-14-27-21-6-1-2-7-22(21)28(23(27)30)20-8-13-26(15-18(20)17-29)16-19-5-3-4-9-24(19)10-11-24/h1-2,6-7,18-20,29H,3-5,8-17H2/t18-,19-,20+/m1/s1
InChIKeyBVLXTLAFLGZNDJ-AQNXPRMDSA-N
XLogP3.60
TPSA50.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.55
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoroethyl)-3-[(3S,4S)-3-(hydroxymethyl)-1-[[(8S)-spiro[2.5]octan-8-yl]methyl]piperidin-4-yl]benzimidazol-2-one?
The IUPAC name of 1-(2-fluoroethyl)-3-[(3S,4S)-3-(hydroxymethyl)-1-[[(8S)-spiro[2.5]octan-8-yl]methyl]piperidin-4-yl]benzimidazol-2-one (CID 155569742) is 1-(2-fluoroethyl)-3-[(3S,4S)-3-(hydroxymethyl)-1-[[(8S)-spiro[2.5]octan-8-yl]methyl]piperidin-4-yl]benzimidazol-2-one.
What is the SMILES notation for 1-(2-fluoroethyl)-3-[(3S,4S)-3-(hydroxymethyl)-1-[[(8S)-spiro[2.5]octan-8-yl]methyl]piperidin-4-yl]benzimidazol-2-one?
The canonical SMILES for 1-(2-fluoroethyl)-3-[(3S,4S)-3-(hydroxymethyl)-1-[[(8S)-spiro[2.5]octan-8-yl]methyl]piperidin-4-yl]benzimidazol-2-one is O=c1n(CCF)c2ccccc2n1[C@H]1CCN(C[C@H]2CCCCC23CC3)C[C@@H]1CO.
What is the InChIKey of 1-(2-fluoroethyl)-3-[(3S,4S)-3-(hydroxymethyl)-1-[[(8S)-spiro[2.5]octan-8-yl]methyl]piperidin-4-yl]benzimidazol-2-one?
The InChIKey is BVLXTLAFLGZNDJ-AQNXPRMDSA-N. The full InChI is InChI=1S/C24H34FN3O2/c25-12-14-27-21-6-1-2-7-22(21)28(23(27)30)20-8-13-26(15-18(20)17-29)16-19-5-3-4-9-24(19)10-11-24/h1-2,6-7,18-20,29H,3-5,8-17H2/t18-,19-,20+/m1/s1.
What are the key properties of 1-(2-fluoroethyl)-3-[(3S,4S)-3-(hydroxymethyl)-1-[[(8S)-spiro[2.5]octan-8-yl]methyl]piperidin-4-yl]benzimidazol-2-one?
1-(2-fluoroethyl)-3-[(3S,4S)-3-(hydroxymethyl)-1-[[(8S)-spiro[2.5]octan-8-yl]methyl]piperidin-4-yl]benzimidazol-2-one has a molecular weight of 415.55 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoroethyl)-3-[(3S,4S)-3-(hydroxymethyl)-1-[[(8S)-spiro[2.5]octan-8-yl]methyl]piperidin-4-yl]benzimidazol-2-one is sourced from PubChem (CID 155569742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).