(4-fluoro-3-methoxyphenyl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone

C16H21FN2O3 — CID 135107346

IUPAC(4-fluoro-3-methoxyphenyl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
SMILESCOc1cc(C(=O)N2C[C@H]3COC[C@@H]2CN(C)C3)ccc1F
InChIInChI=1S/C16H21FN2O3/c1-18-6-11-7-19(13(8-18)10-22-9-11)16(20)12-3-4-14(17)15(5-12)21-2/h3-5,11,13H,6-10H2,1-2H3/t11-,13-/m0/s1
InChIKeyXALHEGRORVITEG-AAEUAGOBSA-N
MW308.35 g/mol
LogP1.24
Rot. Bonds2

About (4-fluoro-3-methoxyphenyl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone

(4-fluoro-3-methoxyphenyl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone (PubChem CID 135107346) has the molecular formula C16H21FN2O3 and a molecular weight of 308.35 g/mol. Its IUPAC name is (4-fluoro-3-methoxyphenyl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone.

Molecular Properties

Compound Name(4-fluoro-3-methoxyphenyl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
PubChem CID135107346
Molecular FormulaC16H21FN2O3
Molecular Weight308.35 g/mol
Exact Mass308.15
IUPAC Name(4-fluoro-3-methoxyphenyl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
SMILESCOc1cc(C(=O)N2C[C@H]3COC[C@@H]2CN(C)C3)ccc1F
InChIInChI=1S/C16H21FN2O3/c1-18-6-11-7-19(13(8-18)10-22-9-11)16(20)12-3-4-14(17)15(5-12)21-2/h3-5,11,13H,6-10H2,1-2H3/t11-,13-/m0/s1
InChIKeyXALHEGRORVITEG-AAEUAGOBSA-N
XLogP1.24
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-chlorophenyl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
CID 135103883
(3-fluoro-4-methoxyphenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 135107168
2-[(1S,5S)-9-(3-methoxy-4-methylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 135114554
3-fluoro-5-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-9-carbonyl]benzonitrile
CID 135097085
[3-(4-hydroxyphenyl)phenyl]-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
CID 135090809
(5-chloro-2-pyridinyl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
CID 135087234
(3-chloro-4-methoxyphenyl)-[(1R,5S)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 133120771
[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone
CID 135119293
(3,4-dimethoxyphenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone;formic acid
CID 154916847
(2-anilinopyrimidin-5-yl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
CID 135093194
[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-thiophen-2-ylmethanone
CID 135089744
[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-(3-methyl-2-pyridinyl)methanone
CID 155918315

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-3-methoxyphenyl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone?
The IUPAC name of (4-fluoro-3-methoxyphenyl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone (CID 135107346) is (4-fluoro-3-methoxyphenyl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone.
What is the SMILES notation for (4-fluoro-3-methoxyphenyl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone?
The canonical SMILES for (4-fluoro-3-methoxyphenyl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone is COc1cc(C(=O)N2C[C@H]3COC[C@@H]2CN(C)C3)ccc1F.
What is the InChIKey of (4-fluoro-3-methoxyphenyl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone?
The InChIKey is XALHEGRORVITEG-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H21FN2O3/c1-18-6-11-7-19(13(8-18)10-22-9-11)16(20)12-3-4-14(17)15(5-12)21-2/h3-5,11,13H,6-10H2,1-2H3/t11-,13-/m0/s1.
What are the key properties of (4-fluoro-3-methoxyphenyl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone?
(4-fluoro-3-methoxyphenyl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone has a molecular weight of 308.35 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-3-methoxyphenyl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone is sourced from PubChem (CID 135107346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).