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

C21H24N2O3 — CID 135090809

IUPAC[3-(4-hydroxyphenyl)phenyl]-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
SMILESCN1C[C@@H]2COC[C@H](C1)N(C(=O)c1cccc(-c3ccc(O)cc3)c1)C2
InChIInChI=1S/C21H24N2O3/c1-22-10-15-11-23(19(12-22)14-26-13-15)21(25)18-4-2-3-17(9-18)16-5-7-20(24)8-6-16/h2-9,15,19,24H,10-14H2,1H3/t15-,19-/m0/s1
InChIKeyNQKYPWAUBYUKRE-KXBFYZLASA-N
MW352.43 g/mol
LogP2.46
Rot. Bonds2

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

[3-(4-hydroxyphenyl)phenyl]-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone (PubChem CID 135090809) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is [3-(4-hydroxyphenyl)phenyl]-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone.

Molecular Properties

Compound Name[3-(4-hydroxyphenyl)phenyl]-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
PubChem CID135090809
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name[3-(4-hydroxyphenyl)phenyl]-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
SMILESCN1C[C@@H]2COC[C@H](C1)N(C(=O)c1cccc(-c3ccc(O)cc3)c1)C2
InChIInChI=1S/C21H24N2O3/c1-22-10-15-11-23(19(12-22)14-26-13-15)21(25)18-4-2-3-17(9-18)16-5-7-20(24)8-6-16/h2-9,15,19,24H,10-14H2,1H3/t15-,19-/m0/s1
InChIKeyNQKYPWAUBYUKRE-KXBFYZLASA-N
XLogP2.46
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(4-hydroxyphenyl)phenyl]-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 135099395
(3-chlorophenyl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
CID 135103883
(4-fluoro-3-methoxyphenyl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
CID 135107346
[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone
CID 135119293
[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-thiophen-2-ylmethanone
CID 135089744
[3-(4-hydroxyphenyl)phenyl]-morpholin-4-ylmethanone
CID 2428040
[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone
CID 155918282
(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]-(3-methyl-2-pyridinyl)methanone
CID 155918315
3-fluoro-5-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-9-carbonyl]benzonitrile
CID 135097085
[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-[3-(4-hydroxyphenyl)phenyl]methanone
CID 118795623
(3-amino-4-phenyl-1H-pyrazol-5-yl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
CID 155492549

Frequently Asked Questions

What is the IUPAC name of [3-(4-hydroxyphenyl)phenyl]-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone?
The IUPAC name of [3-(4-hydroxyphenyl)phenyl]-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone (CID 135090809) is [3-(4-hydroxyphenyl)phenyl]-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone.
What is the SMILES notation for [3-(4-hydroxyphenyl)phenyl]-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone?
The canonical SMILES for [3-(4-hydroxyphenyl)phenyl]-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone is CN1C[C@@H]2COC[C@H](C1)N(C(=O)c1cccc(-c3ccc(O)cc3)c1)C2.
What is the InChIKey of [3-(4-hydroxyphenyl)phenyl]-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone?
The InChIKey is NQKYPWAUBYUKRE-KXBFYZLASA-N. The full InChI is InChI=1S/C21H24N2O3/c1-22-10-15-11-23(19(12-22)14-26-13-15)21(25)18-4-2-3-17(9-18)16-5-7-20(24)8-6-16/h2-9,15,19,24H,10-14H2,1H3/t15-,19-/m0/s1.
What are the key properties of [3-(4-hydroxyphenyl)phenyl]-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone?
[3-(4-hydroxyphenyl)phenyl]-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone has a molecular weight of 352.43 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-hydroxyphenyl)phenyl]-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone is sourced from PubChem (CID 135090809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).