(1S,5S)-9-[(2-chloro-4-fluorophenyl)methyl]-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane

C15H20ClFN2O — CID 155910785

IUPAC(1S,5S)-9-[(2-chloro-4-fluorophenyl)methyl]-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
SMILESCN1C[C@@H]2COC[C@H](C1)N(Cc1ccc(F)cc1Cl)C2
InChIInChI=1S/C15H20ClFN2O/c1-18-5-11-6-19(14(8-18)10-20-9-11)7-12-2-3-13(17)4-15(12)16/h2-4,11,14H,5-10H2,1H3/t11-,14-/m0/s1
InChIKeyRGMQCKNBVRVXAR-FZMZJTMJSA-N
MW298.79 g/mol
LogP2.24
Rot. Bonds2

About (1S,5S)-9-[(2-chloro-4-fluorophenyl)methyl]-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane

(1S,5S)-9-[(2-chloro-4-fluorophenyl)methyl]-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane (PubChem CID 155910785) has the molecular formula C15H20ClFN2O and a molecular weight of 298.79 g/mol. Its IUPAC name is (1S,5S)-9-[(2-chloro-4-fluorophenyl)methyl]-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane.

Molecular Properties

Compound Name(1S,5S)-9-[(2-chloro-4-fluorophenyl)methyl]-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
PubChem CID155910785
Molecular FormulaC15H20ClFN2O
Molecular Weight298.79 g/mol
Exact Mass298.12
IUPAC Name(1S,5S)-9-[(2-chloro-4-fluorophenyl)methyl]-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
SMILESCN1C[C@@H]2COC[C@H](C1)N(Cc1ccc(F)cc1Cl)C2
InChIInChI=1S/C15H20ClFN2O/c1-18-5-11-6-19(14(8-18)10-20-9-11)7-12-2-3-13(17)4-15(12)16/h2-4,11,14H,5-10H2,1H3/t11-,14-/m0/s1
InChIKeyRGMQCKNBVRVXAR-FZMZJTMJSA-N
XLogP2.24
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.79
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,5S)-9-[(2-fluoro-4-methoxyphenyl)methyl]-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 155915628
2-[(1S,5S)-9-[(2-chloro-5-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 157016652
[1-[(2-chloro-4-fluorophenyl)methyl]-4-methylpiperazin-2-yl]methanamine
CID 80506940
[(1S,5R)-9-[(2,4-difluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-(1H-pyrrol-3-yl)methanone
CID 135115206
(1S,5S)-9-[(3,5-dimethoxyphenyl)methyl]-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 155909378
(1S,5S)-7-methyl-9-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 135107059
(3aS,6aS)-4-[(2-chloro-4-fluorophenyl)methyl]-1-(1,4-dioxepan-6-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 163310708
2-(3-chloro-5-fluorophenyl)-1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone
CID 155916715
1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpiperidine
CID 22197972
[1-[(2-chloro-4-fluorophenyl)methyl]-6-methylpiperidin-3-yl]methanamine
CID 54989344
6-[5-[[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methyl]furan-2-yl]-3H-2-benzofuran-1-one
CID 162625875
4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]-3-methylpiperidine
CID 114682230

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-9-[(2-chloro-4-fluorophenyl)methyl]-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane?
The IUPAC name of (1S,5S)-9-[(2-chloro-4-fluorophenyl)methyl]-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane (CID 155910785) is (1S,5S)-9-[(2-chloro-4-fluorophenyl)methyl]-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane.
What is the SMILES notation for (1S,5S)-9-[(2-chloro-4-fluorophenyl)methyl]-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane?
The canonical SMILES for (1S,5S)-9-[(2-chloro-4-fluorophenyl)methyl]-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane is CN1C[C@@H]2COC[C@H](C1)N(Cc1ccc(F)cc1Cl)C2.
What is the InChIKey of (1S,5S)-9-[(2-chloro-4-fluorophenyl)methyl]-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane?
The InChIKey is RGMQCKNBVRVXAR-FZMZJTMJSA-N. The full InChI is InChI=1S/C15H20ClFN2O/c1-18-5-11-6-19(14(8-18)10-20-9-11)7-12-2-3-13(17)4-15(12)16/h2-4,11,14H,5-10H2,1H3/t11-,14-/m0/s1.
What are the key properties of (1S,5S)-9-[(2-chloro-4-fluorophenyl)methyl]-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane?
(1S,5S)-9-[(2-chloro-4-fluorophenyl)methyl]-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane has a molecular weight of 298.79 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-9-[(2-chloro-4-fluorophenyl)methyl]-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane is sourced from PubChem (CID 155910785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).