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

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

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Related Compounds

1-[(3R,4R)-1-(cycloheptylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one
CID 45269626
1-[1-(cyclooctylmethyl)-3-[(dimethylamino)methyl]piperidin-4-yl]-3-ethylbenzimidazol-2-one
CID 21186476
1-[1-(cyclooctylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-(1-methoxyethyl)benzimidazol-2-one
CID 69240540
1-[3-(bromomethyl)-1-(cyclooctylmethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one
CID 21186555
(3S,4S)-4-[3-(2-aminoethyl)-2-oxobenzimidazol-1-yl]-1-(cyclooctylmethyl)-N-piperidin-4-ylpiperidine-3-carboxamide
CID 139908815
1-[1-(cyclooctylmethyl)-3-ethenylpiperidin-4-yl]-3-ethylbenzimidazol-2-one
CID 21186450
1-[1-(cyclooctylmethyl)piperidin-4-yl]-3-[2-(methylamino)ethyl]benzimidazol-2-one
CID 21186512
1-[(3S,4S)-1-(cyclooctylmethyl)-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one
CID 139908801
1-[1-(1-phenylcycloheptyl)piperidin-4-yl]-3-(2-piperazin-1-ylethyl)benzimidazol-2-one
CID 18465414
[9-(2-(18F)fluoroethyl)-1,2,3,4-tetrahydrocarbazol-4-yl]-piperidin-1-ylmethanone
CID 57392496
1-[1-[(1-methylcyclooctyl)methyl]piperidin-4-yl]-3-prop-2-ynylbenzimidazol-2-one
CID 15908052
(8-benzyl-8-azaspiro[4.5]decan-10-yl)methanol
CID 22495756

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).