1-[3-[2-chloro-4-(methylamino)benzoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-(2-fluoro-1-methylcyclopropyl)ethanone

C20H25ClFN3O2 — CID 167779142

IUPAC1-[3-[2-chloro-4-(methylamino)benzoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-(2-fluoro-1-methylcyclopropyl)ethanone
SMILESCNc1ccc(C(=O)N2CC3CCC(C2)N3C(=O)CC2(C)CC2F)c(Cl)c1
InChIInChI=1S/C20H25ClFN3O2/c1-20(8-17(20)22)9-18(26)25-13-4-5-14(25)11-24(10-13)19(27)15-6-3-12(23-2)7-16(15)21/h3,6-7,13-14,17,23H,4-5,8-11H2,1-2H3
InChIKeyVSTCKOFRCUPZBD-UHFFFAOYSA-N
MW393.89 g/mol
LogP3.34
Rot. Bonds4

About 1-[3-[2-chloro-4-(methylamino)benzoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-(2-fluoro-1-methylcyclopropyl)ethanone

1-[3-[2-chloro-4-(methylamino)benzoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-(2-fluoro-1-methylcyclopropyl)ethanone (PubChem CID 167779142) has the molecular formula C20H25ClFN3O2 and a molecular weight of 393.89 g/mol. Its IUPAC name is 1-[3-[2-chloro-4-(methylamino)benzoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-(2-fluoro-1-methylcyclopropyl)ethanone.

Molecular Properties

Compound Name1-[3-[2-chloro-4-(methylamino)benzoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-(2-fluoro-1-methylcyclopropyl)ethanone
PubChem CID167779142
Molecular FormulaC20H25ClFN3O2
Molecular Weight393.89 g/mol
Exact Mass393.16
IUPAC Name1-[3-[2-chloro-4-(methylamino)benzoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-(2-fluoro-1-methylcyclopropyl)ethanone
SMILESCNc1ccc(C(=O)N2CC3CCC(C2)N3C(=O)CC2(C)CC2F)c(Cl)c1
InChIInChI=1S/C20H25ClFN3O2/c1-20(8-17(20)22)9-18(26)25-13-4-5-14(25)11-24(10-13)19(27)15-6-3-12(23-2)7-16(15)21/h3,6-7,13-14,17,23H,4-5,8-11H2,1-2H3
InChIKeyVSTCKOFRCUPZBD-UHFFFAOYSA-N
XLogP3.34
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.89
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[3-[2-chloro-4-(methylamino)benzoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-(2-fluoro-1-methylcyclopropyl)ethanone with MolForge

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Related Compounds

1-[1-[2-chloro-4-(methylamino)benzoyl]piperidin-3-yl]imidazolidin-2-one
CID 136560527
[2-chloro-4-(methylamino)phenyl]-[3-(furan-3-ylmethyl)azetidin-1-yl]methanone
CID 138007923
tert-butyl 3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170743607
4-[1-(2-chloro-4-fluorobenzoyl)pyrrolidin-3-yl]-N-methylpiperidine-1-carboxamide
CID 91910199
(4-amino-3,3-dimethylpiperidin-1-yl)-(2-chloro-4-fluorophenyl)methanone
CID 120820405
(2-chloro-4-fluorophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 55173736
1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-2-sulfanylethanone
CID 166085270
4-[1-[2-chloro-5-(methylamino)benzoyl]piperidin-4-yl]-3,3-dimethylazetidin-2-one
CID 139013912
(2-chloro-4-fluorophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61205270
(2-chloro-4-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone
CID 63863883
methyl 2-[(3R)-1-(2-chloro-4-fluorobenzoyl)pyrrolidin-3-yl]sulfanylacetate
CID 99982058
(4-amino-3,3-dimethylpiperidin-1-yl)-(2,4-dichlorophenyl)methanone
CID 120817946

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-chloro-4-(methylamino)benzoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-(2-fluoro-1-methylcyclopropyl)ethanone?
The IUPAC name of 1-[3-[2-chloro-4-(methylamino)benzoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-(2-fluoro-1-methylcyclopropyl)ethanone (CID 167779142) is 1-[3-[2-chloro-4-(methylamino)benzoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-(2-fluoro-1-methylcyclopropyl)ethanone.
What is the SMILES notation for 1-[3-[2-chloro-4-(methylamino)benzoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-(2-fluoro-1-methylcyclopropyl)ethanone?
The canonical SMILES for 1-[3-[2-chloro-4-(methylamino)benzoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-(2-fluoro-1-methylcyclopropyl)ethanone is CNc1ccc(C(=O)N2CC3CCC(C2)N3C(=O)CC2(C)CC2F)c(Cl)c1.
What is the InChIKey of 1-[3-[2-chloro-4-(methylamino)benzoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-(2-fluoro-1-methylcyclopropyl)ethanone?
The InChIKey is VSTCKOFRCUPZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClFN3O2/c1-20(8-17(20)22)9-18(26)25-13-4-5-14(25)11-24(10-13)19(27)15-6-3-12(23-2)7-16(15)21/h3,6-7,13-14,17,23H,4-5,8-11H2,1-2H3.
What are the key properties of 1-[3-[2-chloro-4-(methylamino)benzoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-(2-fluoro-1-methylcyclopropyl)ethanone?
1-[3-[2-chloro-4-(methylamino)benzoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-(2-fluoro-1-methylcyclopropyl)ethanone has a molecular weight of 393.89 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-chloro-4-(methylamino)benzoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-(2-fluoro-1-methylcyclopropyl)ethanone is sourced from PubChem (CID 167779142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).