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

C15H19ClN2O3 — CID 135110010

IUPAC(3-chloro-4-hydroxyphenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
SMILESCN1C[C@H]2COC[C@@H]1CN(C(=O)c1ccc(O)c(Cl)c1)C2
InChIInChI=1S/C15H19ClN2O3/c1-17-5-10-6-18(7-12(17)9-21-8-10)15(20)11-2-3-14(19)13(16)4-11/h2-4,10,12,19H,5-9H2,1H3/t10-,12+/m1/s1
InChIKeyWJBVALJBIQUULE-PWSUYJOCSA-N
MW310.78 g/mol
LogP1.45
Rot. Bonds1

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

(3-chloro-4-hydroxyphenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone (PubChem CID 135110010) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.78 g/mol. Its IUPAC name is (3-chloro-4-hydroxyphenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-hydroxyphenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
PubChem CID135110010
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC Name(3-chloro-4-hydroxyphenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
SMILESCN1C[C@H]2COC[C@@H]1CN(C(=O)c1ccc(O)c(Cl)c1)C2
InChIInChI=1S/C15H19ClN2O3/c1-17-5-10-6-18(7-12(17)9-21-8-10)15(20)11-2-3-14(19)13(16)4-11/h2-4,10,12,19H,5-9H2,1H3/t10-,12+/m1/s1
InChIKeyWJBVALJBIQUULE-PWSUYJOCSA-N
XLogP1.45
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-quinoxalin-6-ylmethanone
CID 155505420
methyl 4-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]benzoate
CID 155498685
(3,5-difluorophenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 135094345
(3-fluoro-4-methoxyphenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 135107168
formic acid;[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-naphthalen-2-ylmethanone
CID 154916152
[3-(4-hydroxyphenyl)phenyl]-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 135099395
(3,4-dimethoxyphenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone;formic acid
CID 154916847
(3-chloro-2-fluorophenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 135108755
(3-chloro-5-fluorophenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone;formic acid
CID 154916077
formic acid;[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-(3-propan-2-yloxyphenyl)methanone
CID 154916341
(3-chloro-4-hydroxyphenyl)-(3-ethyl-4-methylpiperazin-1-yl)methanone
CID 55218173
(2-ethylphenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 166624500

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-hydroxyphenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone?
The IUPAC name of (3-chloro-4-hydroxyphenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone (CID 135110010) is (3-chloro-4-hydroxyphenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone.
What is the SMILES notation for (3-chloro-4-hydroxyphenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone?
The canonical SMILES for (3-chloro-4-hydroxyphenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone is CN1C[C@H]2COC[C@@H]1CN(C(=O)c1ccc(O)c(Cl)c1)C2.
What is the InChIKey of (3-chloro-4-hydroxyphenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone?
The InChIKey is WJBVALJBIQUULE-PWSUYJOCSA-N. The full InChI is InChI=1S/C15H19ClN2O3/c1-17-5-10-6-18(7-12(17)9-21-8-10)15(20)11-2-3-14(19)13(16)4-11/h2-4,10,12,19H,5-9H2,1H3/t10-,12+/m1/s1.
What are the key properties of (3-chloro-4-hydroxyphenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone?
(3-chloro-4-hydroxyphenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone has a molecular weight of 310.78 g/mol, XLogP of 1.45, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-hydroxyphenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone is sourced from PubChem (CID 135110010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).