(1S,5R)-7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

C16H21ClN2O4 — CID 135111168

IUPAC(1S,5R)-7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCOc1cc(Cl)c(CN2C[C@H]3COC[C@@H](C2)C(=O)N3)cc1OC
InChIInChI=1S/C16H21ClN2O4/c1-21-14-3-10(13(17)4-15(14)22-2)5-19-6-11-8-23-9-12(7-19)18-16(11)20/h3-4,11-12H,5-9H2,1-2H3,(H,18,20)/t11-,12+/m1/s1
InChIKeyOELAYYDEHZLNPC-NEPJUHHUSA-N
MW340.81 g/mol
LogP1.30
Rot. Bonds4

About (1S,5R)-7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

(1S,5R)-7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 135111168) has the molecular formula C16H21ClN2O4 and a molecular weight of 340.81 g/mol. Its IUPAC name is (1S,5R)-7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Name(1S,5R)-7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID135111168
Molecular FormulaC16H21ClN2O4
Molecular Weight340.81 g/mol
Exact Mass340.12
IUPAC Name(1S,5R)-7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCOc1cc(Cl)c(CN2C[C@H]3COC[C@@H](C2)C(=O)N3)cc1OC
InChIInChI=1S/C16H21ClN2O4/c1-21-14-3-10(13(17)4-15(14)22-2)5-19-6-11-8-23-9-12(7-19)18-16(11)20/h3-4,11-12H,5-9H2,1-2H3,(H,18,20)/t11-,12+/m1/s1
InChIKeyOELAYYDEHZLNPC-NEPJUHHUSA-N
XLogP1.30
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,5R)-7-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135094383
(1S,5R)-7-[(2,6-difluoro-4-methoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135116512
(1S,5R)-7-[(2-methoxypyrimidin-5-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155914255
(1S,5R)-7-[(6-methoxy-2-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155910832
acetic acid;(1S,5R)-7-[(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 171321941
(1S,5R)-7-[(1-methylindol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135099797
(1S,5R)-7-[(2,6-difluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135091806
(1S,5R)-7-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155919057
(1S,5R)-7-[(1-ethylindol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135105029
(1S,5R)-7-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135110178
(1S,5R)-7-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155910897
(1S,5R)-N-(2-methoxy-5-methylphenyl)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carboxamide
CID 155916201

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of (1S,5R)-7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (CID 135111168) is (1S,5R)-7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for (1S,5R)-7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for (1S,5R)-7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is COc1cc(Cl)c(CN2C[C@H]3COC[C@@H](C2)C(=O)N3)cc1OC.
What is the InChIKey of (1S,5R)-7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is OELAYYDEHZLNPC-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H21ClN2O4/c1-21-14-3-10(13(17)4-15(14)22-2)5-19-6-11-8-23-9-12(7-19)18-16(11)20/h3-4,11-12H,5-9H2,1-2H3,(H,18,20)/t11-,12+/m1/s1.
What are the key properties of (1S,5R)-7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
(1S,5R)-7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 340.81 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 135111168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).