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

C17H23ClN2O4 — CID 135094383

IUPAC(1S,5R)-7-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCCOc1cc(CN2C[C@H]3COC[C@@H](C2)C(=O)N3)c(Cl)cc1OC
InChIInChI=1S/C17H23ClN2O4/c1-3-24-16-4-11(14(18)5-15(16)22-2)6-20-7-12-9-23-10-13(8-20)19-17(12)21/h4-5,12-13H,3,6-10H2,1-2H3,(H,19,21)/t12-,13+/m1/s1
InChIKeyWJKSMPHYTCOQHV-OLZOCXBDSA-N
MW354.83 g/mol
LogP1.69
Rot. Bonds5

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

(1S,5R)-7-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 135094383) has the molecular formula C17H23ClN2O4 and a molecular weight of 354.83 g/mol. Its IUPAC name is (1S,5R)-7-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Name(1S,5R)-7-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID135094383
Molecular FormulaC17H23ClN2O4
Molecular Weight354.83 g/mol
Exact Mass354.13
IUPAC Name(1S,5R)-7-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCCOc1cc(CN2C[C@H]3COC[C@@H](C2)C(=O)N3)c(Cl)cc1OC
InChIInChI=1S/C17H23ClN2O4/c1-3-24-16-4-11(14(18)5-15(16)22-2)6-20-7-12-9-23-10-13(8-20)19-17(12)21/h4-5,12-13H,3,6-10H2,1-2H3,(H,19,21)/t12-,13+/m1/s1
InChIKeyWJKSMPHYTCOQHV-OLZOCXBDSA-N
XLogP1.69
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.83
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,5R)-7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135111168
(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-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135104810
4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]piperazine-1-sulfonamide
CID 77089726
(1R,5S)-3-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 77089383
[(2R)-4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-methylpiperazin-2-yl]methanol
CID 99973684
(3S,4R)-1-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
CID 134712962
(1S,5R)-7-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135110178
1-[[2-chloro-4-(cyclopropylmethoxy)-5-methoxyphenyl]methyl]piperazine
CID 117495710
(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-[(1-methylindol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135099797

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of (1S,5R)-7-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (CID 135094383) is (1S,5R)-7-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for (1S,5R)-7-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for (1S,5R)-7-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is CCOc1cc(CN2C[C@H]3COC[C@@H](C2)C(=O)N3)c(Cl)cc1OC.
What is the InChIKey of (1S,5R)-7-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is WJKSMPHYTCOQHV-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H23ClN2O4/c1-3-24-16-4-11(14(18)5-15(16)22-2)6-20-7-12-9-23-10-13(8-20)19-17(12)21/h4-5,12-13H,3,6-10H2,1-2H3,(H,19,21)/t12-,13+/m1/s1.
What are the key properties of (1S,5R)-7-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
(1S,5R)-7-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 354.83 g/mol, XLogP of 1.69, 5 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-5-ethoxy-4-methoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 135094383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).