(1R,10S,12R)-12-[(2,4-difluorophenyl)methylamino]-5-azatricyclo[8.4.0.01,5]tetradecan-6-one

C20H26F2N2O — CID 70679623

IUPAC(1R,10S,12R)-12-[(2,4-difluorophenyl)methylamino]-5-azatricyclo[8.4.0.01,5]tetradecan-6-one
SMILESO=C1CCC[C@H]2C[C@H](NCc3ccc(F)cc3F)CC[C@]23CCCN13
InChIInChI=1S/C20H26F2N2O/c21-16-6-5-14(18(22)12-16)13-23-17-7-9-20-8-2-10-24(20)19(25)4-1-3-15(20)11-17/h5-6,12,15,17,23H,1-4,7-11,13H2/t15-,17+,20+/m0/s1
InChIKeyZJUJIAWCSKSOKM-XAUMDUMWSA-N
MW348.44 g/mol
LogP3.77
Rot. Bonds3

About (1R,10S,12R)-12-[(2,4-difluorophenyl)methylamino]-5-azatricyclo[8.4.0.01,5]tetradecan-6-one

(1R,10S,12R)-12-[(2,4-difluorophenyl)methylamino]-5-azatricyclo[8.4.0.01,5]tetradecan-6-one (PubChem CID 70679623) has the molecular formula C20H26F2N2O and a molecular weight of 348.44 g/mol. Its IUPAC name is (1R,10S,12R)-12-[(2,4-difluorophenyl)methylamino]-5-azatricyclo[8.4.0.01,5]tetradecan-6-one.

Molecular Properties

Compound Name(1R,10S,12R)-12-[(2,4-difluorophenyl)methylamino]-5-azatricyclo[8.4.0.01,5]tetradecan-6-one
PubChem CID70679623
Molecular FormulaC20H26F2N2O
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name(1R,10S,12R)-12-[(2,4-difluorophenyl)methylamino]-5-azatricyclo[8.4.0.01,5]tetradecan-6-one
SMILESO=C1CCC[C@H]2C[C@H](NCc3ccc(F)cc3F)CC[C@]23CCCN13
InChIInChI=1S/C20H26F2N2O/c21-16-6-5-14(18(22)12-16)13-23-17-7-9-20-8-2-10-24(20)19(25)4-1-3-15(20)11-17/h5-6,12,15,17,23H,1-4,7-11,13H2/t15-,17+,20+/m0/s1
InChIKeyZJUJIAWCSKSOKM-XAUMDUMWSA-N
XLogP3.77
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2,4-difluorophenyl)methyl]-4,4-dimethylcycloheptan-1-amine
CID 65083467
(1R,10S,12S)-12-hydroxy-5-azatricyclo[8.4.0.01,5]tetradecan-6-one
CID 71729277
1-N-[(2,4-difluorophenyl)methyl]cyclohexane-1,3-diamine
CID 79459161
N-[(2,4-difluorophenyl)methyl]-1-oxothian-4-amine
CID 55048533
N-[(2,4-difluorophenyl)methyl]-1-propan-2-ylpiperidin-4-amine
CID 28716417
N-[(2,4-difluorophenyl)methyl]-6-oxaspiro[4.5]decan-9-amine
CID 79895902
[(1R,10S,12S)-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N-(pyridin-3-ylmethyl)carbamate
CID 70679789
4-N-[(2,4-difluorophenyl)methyl]cyclohexane-1,4-diamine
CID 62313669
N-[(2,4-difluorophenyl)methyl]-3-(4-fluorophenyl)cyclobutan-1-amine
CID 62223639
N-[(2,4-difluorophenyl)methyl]thietan-3-amine
CID 130654551
N-[(2,4-difluorophenyl)methyl]-2,2-dimethylcyclohexan-1-amine
CID 79835366
N-[(2,4-difluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine
CID 65091712

Frequently Asked Questions

What is the IUPAC name of (1R,10S,12R)-12-[(2,4-difluorophenyl)methylamino]-5-azatricyclo[8.4.0.01,5]tetradecan-6-one?
The IUPAC name of (1R,10S,12R)-12-[(2,4-difluorophenyl)methylamino]-5-azatricyclo[8.4.0.01,5]tetradecan-6-one (CID 70679623) is (1R,10S,12R)-12-[(2,4-difluorophenyl)methylamino]-5-azatricyclo[8.4.0.01,5]tetradecan-6-one.
What is the SMILES notation for (1R,10S,12R)-12-[(2,4-difluorophenyl)methylamino]-5-azatricyclo[8.4.0.01,5]tetradecan-6-one?
The canonical SMILES for (1R,10S,12R)-12-[(2,4-difluorophenyl)methylamino]-5-azatricyclo[8.4.0.01,5]tetradecan-6-one is O=C1CCC[C@H]2C[C@H](NCc3ccc(F)cc3F)CC[C@]23CCCN13.
What is the InChIKey of (1R,10S,12R)-12-[(2,4-difluorophenyl)methylamino]-5-azatricyclo[8.4.0.01,5]tetradecan-6-one?
The InChIKey is ZJUJIAWCSKSOKM-XAUMDUMWSA-N. The full InChI is InChI=1S/C20H26F2N2O/c21-16-6-5-14(18(22)12-16)13-23-17-7-9-20-8-2-10-24(20)19(25)4-1-3-15(20)11-17/h5-6,12,15,17,23H,1-4,7-11,13H2/t15-,17+,20+/m0/s1.
What are the key properties of (1R,10S,12R)-12-[(2,4-difluorophenyl)methylamino]-5-azatricyclo[8.4.0.01,5]tetradecan-6-one?
(1R,10S,12R)-12-[(2,4-difluorophenyl)methylamino]-5-azatricyclo[8.4.0.01,5]tetradecan-6-one has a molecular weight of 348.44 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,12R)-12-[(2,4-difluorophenyl)methylamino]-5-azatricyclo[8.4.0.01,5]tetradecan-6-one is sourced from PubChem (CID 70679623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).