cyclopropyl-[(8R,9R,10R)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone

C25H29FN2O2 — CID 54669472

IUPACcyclopropyl-[(8R,9R,10R)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
SMILESO=C(C1CC1)N1CCCCN2[C@@H](CO)[C@H](c3ccc(-c4cccc(F)c4)cc3)[C@@H]2C1
InChIInChI=1S/C25H29FN2O2/c26-21-5-3-4-20(14-21)17-6-8-18(9-7-17)24-22-15-27(25(30)19-10-11-19)12-1-2-13-28(22)23(24)16-29/h3-9,14,19,22-24,29H,1-2,10-13,15-16H2/t22-,23-,24+/m0/s1
InChIKeyLSOIOBVNZPBSCS-KMDXXIMOSA-N
MW408.52 g/mol
LogP3.65
Rot. Bonds4

About cyclopropyl-[(8R,9R,10R)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone

cyclopropyl-[(8R,9R,10R)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone (PubChem CID 54669472) has the molecular formula C25H29FN2O2 and a molecular weight of 408.52 g/mol. Its IUPAC name is cyclopropyl-[(8R,9R,10R)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(8R,9R,10R)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
PubChem CID54669472
Molecular FormulaC25H29FN2O2
Molecular Weight408.52 g/mol
Exact Mass408.22
IUPAC Namecyclopropyl-[(8R,9R,10R)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
SMILESO=C(C1CC1)N1CCCCN2[C@@H](CO)[C@H](c3ccc(-c4cccc(F)c4)cc3)[C@@H]2C1
InChIInChI=1S/C25H29FN2O2/c26-21-5-3-4-20(14-21)17-6-8-18(9-7-17)24-22-15-27(25(30)19-10-11-19)12-1-2-13-28(22)23(24)16-29/h3-9,14,19,22-24,29H,1-2,10-13,15-16H2/t22-,23-,24+/m0/s1
InChIKeyLSOIOBVNZPBSCS-KMDXXIMOSA-N
XLogP3.65
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cyclobutyl-[(8S,9S,10S)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54666808
cyclopropyl-[(8R,9R,10S)-10-(hydroxymethyl)-9-(4-pyridin-4-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54669410
3-[4-[(8R,9R,10R)-6-(cyclopentanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide
CID 54669528
cyclobutyl-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(4-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 70701244
(8R,9S,10R)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-N-(2-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54667820
(3-fluorophenyl)-[(8R,9S,10R)-10-(hydroxymethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54668908
cyclopentyl-[(8S,9R,10S)-10-(hydroxymethyl)-9-(4-pyridin-4-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54669428
4-[4-[(8S,9R,10S)-6-(cyclopropanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide
CID 54667212
(8R,9R,10R)-9-[4-(3-cyanophenyl)phenyl]-N-(3-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54667404
(8S,9S,10S)-9-[4-(3-cyanophenyl)phenyl]-N-(3-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54667398
(8S,9R,10R)-9-[4-(3-cyanophenyl)phenyl]-N-(3-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54667401
1-[(8S,9R,10S)-9-[4-(4-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone
CID 54668206

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(8R,9R,10R)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone?
The IUPAC name of cyclopropyl-[(8R,9R,10R)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone (CID 54669472) is cyclopropyl-[(8R,9R,10R)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone.
What is the SMILES notation for cyclopropyl-[(8R,9R,10R)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone?
The canonical SMILES for cyclopropyl-[(8R,9R,10R)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone is O=C(C1CC1)N1CCCCN2[C@@H](CO)[C@H](c3ccc(-c4cccc(F)c4)cc3)[C@@H]2C1.
What is the InChIKey of cyclopropyl-[(8R,9R,10R)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone?
The InChIKey is LSOIOBVNZPBSCS-KMDXXIMOSA-N. The full InChI is InChI=1S/C25H29FN2O2/c26-21-5-3-4-20(14-21)17-6-8-18(9-7-17)24-22-15-27(25(30)19-10-11-19)12-1-2-13-28(22)23(24)16-29/h3-9,14,19,22-24,29H,1-2,10-13,15-16H2/t22-,23-,24+/m0/s1.
What are the key properties of cyclopropyl-[(8R,9R,10R)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone?
cyclopropyl-[(8R,9R,10R)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone has a molecular weight of 408.52 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(8R,9R,10R)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone is sourced from PubChem (CID 54669472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).