(1R,5S)-6-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane

C19H28N2O3 — CID 133111369

IUPAC(1R,5S)-6-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
SMILESCOc1cc2c(cc1CN1C[C@@H]3CC[C@H]1CN(C)C3)OCCCO2
InChIInChI=1S/C19H28N2O3/c1-20-10-14-4-5-16(13-20)21(11-14)12-15-8-18-19(9-17(15)22-2)24-7-3-6-23-18/h8-9,14,16H,3-7,10-13H2,1-2H3/t14-,16+/m1/s1
InChIKeyTULSILSSJRARPX-ZBFHGGJFSA-N
MW332.44 g/mol
LogP2.38
Rot. Bonds3

About (1R,5S)-6-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane

(1R,5S)-6-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 133111369) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is (1R,5S)-6-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1R,5S)-6-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
PubChem CID133111369
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name(1R,5S)-6-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
SMILESCOc1cc2c(cc1CN1C[C@@H]3CC[C@H]1CN(C)C3)OCCCO2
InChIInChI=1S/C19H28N2O3/c1-20-10-14-4-5-16(13-20)21(11-14)12-15-8-18-19(9-17(15)22-2)24-7-3-6-23-18/h8-9,14,16H,3-7,10-13H2,1-2H3/t14-,16+/m1/s1
InChIKeyTULSILSSJRARPX-ZBFHGGJFSA-N
XLogP2.38
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,5S)-6-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane with MolForge

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Related Compounds

(1S,5R)-3-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 70744314
(1S,5R)-3-methyl-6-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 77098377
1-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]azetidin-3-yl]piperidine
CID 77086835
(4aR,7aS)-4-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70788059
1-[(3R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-3-yl]-3,5-dimethylpyrazole
CID 99926053
(3S)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N,N-dimethylazepan-3-amine
CID 70779156
1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-3-carboxylic acid
CID 91779862
1-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]azetidin-3-yl]-3,5-dimethylpyrazole
CID 77098161
1-[(1S,5S)-6-[(5-chloro-2,4-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 133133957
(1R,5S)-6-[(2-methoxynaphthalen-1-yl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
CID 133125358
[4-[[(3R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-3-yl]methyl]phenyl]methanol
CID 97115646
(2R)-4-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-methylpiperazine-2-carboxylic acid
CID 95226205

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1R,5S)-6-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane (CID 133111369) is (1R,5S)-6-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1R,5S)-6-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1R,5S)-6-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane is COc1cc2c(cc1CN1C[C@@H]3CC[C@H]1CN(C)C3)OCCCO2.
What is the InChIKey of (1R,5S)-6-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is TULSILSSJRARPX-ZBFHGGJFSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-20-10-14-4-5-16(13-20)21(11-14)12-15-8-18-19(9-17(15)22-2)24-7-3-6-23-18/h8-9,14,16H,3-7,10-13H2,1-2H3/t14-,16+/m1/s1.
What are the key properties of (1R,5S)-6-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane?
(1R,5S)-6-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 332.44 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 133111369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).