5-[[(5S,7S,8R)-8-(3-fluorophenyl)-7-propan-2-yl-9-oxa-1-azaspiro[4.5]decan-1-yl]methyl]-1,3-dimethylbenzimidazol-2-one

C27H34FN3O2 — CID 110154927

IUPAC5-[[(5S,7S,8R)-8-(3-fluorophenyl)-7-propan-2-yl-9-oxa-1-azaspiro[4.5]decan-1-yl]methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCC(C)C1C[C@@]2(CCCN2Cc2ccc3c(c2)n(C)c(=O)n3C)CO[C@H]1c1cccc(F)c1
InChIInChI=1S/C27H34FN3O2/c1-18(2)22-15-27(17-33-25(22)20-7-5-8-21(28)14-20)11-6-12-31(27)16-19-9-10-23-24(13-19)30(4)26(32)29(23)3/h5,7-10,13-14,18,22,25H,6,11-12,15-17H2,1-4H3/t22?,25-,27-/m0/s1
InChIKeyBSFADRKBPIEOIB-FAHYYQORSA-N
MW451.59 g/mol
LogP4.78
Rot. Bonds4

About 5-[[(5S,7S,8R)-8-(3-fluorophenyl)-7-propan-2-yl-9-oxa-1-azaspiro[4.5]decan-1-yl]methyl]-1,3-dimethylbenzimidazol-2-one

5-[[(5S,7S,8R)-8-(3-fluorophenyl)-7-propan-2-yl-9-oxa-1-azaspiro[4.5]decan-1-yl]methyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 110154927) has the molecular formula C27H34FN3O2 and a molecular weight of 451.59 g/mol. Its IUPAC name is 5-[[(5S,7S,8R)-8-(3-fluorophenyl)-7-propan-2-yl-9-oxa-1-azaspiro[4.5]decan-1-yl]methyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[[(5S,7S,8R)-8-(3-fluorophenyl)-7-propan-2-yl-9-oxa-1-azaspiro[4.5]decan-1-yl]methyl]-1,3-dimethylbenzimidazol-2-one
PubChem CID110154927
Molecular FormulaC27H34FN3O2
Molecular Weight451.59 g/mol
Exact Mass451.26
IUPAC Name5-[[(5S,7S,8R)-8-(3-fluorophenyl)-7-propan-2-yl-9-oxa-1-azaspiro[4.5]decan-1-yl]methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCC(C)C1C[C@@]2(CCCN2Cc2ccc3c(c2)n(C)c(=O)n3C)CO[C@H]1c1cccc(F)c1
InChIInChI=1S/C27H34FN3O2/c1-18(2)22-15-27(17-33-25(22)20-7-5-8-21(28)14-20)11-6-12-31(27)16-19-9-10-23-24(13-19)30(4)26(32)29(23)3/h5,7-10,13-14,18,22,25H,6,11-12,15-17H2,1-4H3/t22?,25-,27-/m0/s1
InChIKeyBSFADRKBPIEOIB-FAHYYQORSA-N
XLogP4.78
TPSA39.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[[(5S,7S,8R)-8-(3-fluorophenyl)-7-propan-2-yl-9-oxa-1-azaspiro[4.5]decan-1-yl]methyl]-1,3-dimethylbenzimidazol-2-one with MolForge

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Related Compounds

1-[(5S,7S,8R)-8-(3-fluorophenyl)-7-propan-2-yl-9-oxa-1-azaspiro[4.5]decan-1-yl]-2-(3-hydroxyphenyl)ethanone
CID 110154758
N-[2-[(5S,7S,8R)-8-(4-fluorophenyl)-7-propan-2-yl-9-oxa-1-azaspiro[4.5]decan-1-yl]-2-oxoethyl]acetamide
CID 110154675
N-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-2-(3-fluorophenyl)acetamide
CID 110785396
1-[1-[(4-fluorophenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one
CID 97493619
5-[[(2R,3R)-3-anilino-2-(2-methylpropyl)piperidin-1-yl]methyl]-1,3-dimethylbenzimidazol-2-one
CID 110154931
3-[(3-fluorophenyl)methyl]-6-iodo-1-methylquinazoline-2,4-dione
CID 22281876
3-[(3-fluorophenyl)methyl]-1-methyl-6-(3-phenylprop-1-ynyl)quinazoline-2,4-dione
CID 10250253
1-[(3-fluorophenyl)methyl]-N-phenyl-1,9-diazaspiro[4.5]decane-9-carboxamide
CID 134070879
2-[(3-fluorophenyl)methyl]-6-(2-methoxyethyl)-2,6-diazaspiro[4.5]decan-3-one
CID 134076632
9-[(3-fluorophenyl)methyl]-1-methyl-1,9-diazaspiro[4.6]undecan-2-one
CID 131682811
(3,5-dimethyl-1,2-oxazol-4-yl)-[1-[(3-fluorophenyl)methyl]-1,9-diazaspiro[4.6]undecan-9-yl]methanone
CID 131681549
5-[[(2S,4S)-4-(3,5-dimethylphenyl)-2,4-dimethylpiperidin-1-yl]methyl]-1,3-dimethylbenzimidazol-2-one
CID 169137783

Frequently Asked Questions

What is the IUPAC name of 5-[[(5S,7S,8R)-8-(3-fluorophenyl)-7-propan-2-yl-9-oxa-1-azaspiro[4.5]decan-1-yl]methyl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[[(5S,7S,8R)-8-(3-fluorophenyl)-7-propan-2-yl-9-oxa-1-azaspiro[4.5]decan-1-yl]methyl]-1,3-dimethylbenzimidazol-2-one (CID 110154927) is 5-[[(5S,7S,8R)-8-(3-fluorophenyl)-7-propan-2-yl-9-oxa-1-azaspiro[4.5]decan-1-yl]methyl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[[(5S,7S,8R)-8-(3-fluorophenyl)-7-propan-2-yl-9-oxa-1-azaspiro[4.5]decan-1-yl]methyl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[[(5S,7S,8R)-8-(3-fluorophenyl)-7-propan-2-yl-9-oxa-1-azaspiro[4.5]decan-1-yl]methyl]-1,3-dimethylbenzimidazol-2-one is CC(C)C1C[C@@]2(CCCN2Cc2ccc3c(c2)n(C)c(=O)n3C)CO[C@H]1c1cccc(F)c1.
What is the InChIKey of 5-[[(5S,7S,8R)-8-(3-fluorophenyl)-7-propan-2-yl-9-oxa-1-azaspiro[4.5]decan-1-yl]methyl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is BSFADRKBPIEOIB-FAHYYQORSA-N. The full InChI is InChI=1S/C27H34FN3O2/c1-18(2)22-15-27(17-33-25(22)20-7-5-8-21(28)14-20)11-6-12-31(27)16-19-9-10-23-24(13-19)30(4)26(32)29(23)3/h5,7-10,13-14,18,22,25H,6,11-12,15-17H2,1-4H3/t22?,25-,27-/m0/s1.
What are the key properties of 5-[[(5S,7S,8R)-8-(3-fluorophenyl)-7-propan-2-yl-9-oxa-1-azaspiro[4.5]decan-1-yl]methyl]-1,3-dimethylbenzimidazol-2-one?
5-[[(5S,7S,8R)-8-(3-fluorophenyl)-7-propan-2-yl-9-oxa-1-azaspiro[4.5]decan-1-yl]methyl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 451.59 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(5S,7S,8R)-8-(3-fluorophenyl)-7-propan-2-yl-9-oxa-1-azaspiro[4.5]decan-1-yl]methyl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 110154927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).