tert-butyl N-(5H-[1,5]benzodioxepino[4,3-c]pyridin-5-ylmethyl)-N-methylcarbamate

C19H22N2O4 — CID 165410406

IUPACtert-butyl N-(5H-[1,5]benzodioxepino[4,3-c]pyridin-5-ylmethyl)-N-methylcarbamate
SMILESCN(CC1Oc2ccccc2Oc2cnccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C19H22N2O4/c1-19(2,3)25-18(22)21(4)12-17-13-9-10-20-11-16(13)23-14-7-5-6-8-15(14)24-17/h5-11,17H,12H2,1-4H3
InChIKeyBCBJMUCYVIDLHX-UHFFFAOYSA-N
MW342.40 g/mol
LogP4.17
Rot. Bonds2

About tert-butyl N-(5H-[1,5]benzodioxepino[4,3-c]pyridin-5-ylmethyl)-N-methylcarbamate

tert-butyl N-(5H-[1,5]benzodioxepino[4,3-c]pyridin-5-ylmethyl)-N-methylcarbamate (PubChem CID 165410406) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is tert-butyl N-(5H-[1,5]benzodioxepino[4,3-c]pyridin-5-ylmethyl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(5H-[1,5]benzodioxepino[4,3-c]pyridin-5-ylmethyl)-N-methylcarbamate
PubChem CID165410406
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Nametert-butyl N-(5H-[1,5]benzodioxepino[4,3-c]pyridin-5-ylmethyl)-N-methylcarbamate
SMILESCN(CC1Oc2ccccc2Oc2cnccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C19H22N2O4/c1-19(2,3)25-18(22)21(4)12-17-13-9-10-20-11-16(13)23-14-7-5-6-8-15(14)24-17/h5-11,17H,12H2,1-4H3
InChIKeyBCBJMUCYVIDLHX-UHFFFAOYSA-N
XLogP4.17
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[[(5R)-5H-[1,5]benzodioxepino[4,3-c]pyridin-5-yl]methyl]carbamate
CID 175833939
tert-butyl N-methyl-N-[(5-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamate
CID 137477358
tert-butyl N-[[(1S,4S)-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate
CID 140841214
tert-butyl N-methyl-N-[(6-pyridin-4-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methyl]carbamate
CID 137460810
tert-butyl N-[[2-(2-hydroxyphenyl)cyclopropyl]methyl]-N-methylcarbamate
CID 139469615
tert-butyl N-[[(1R)-5-chloro-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate
CID 134215152
tert-butyl N-methyl-N-[[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]methyl]carbamate
CID 71988615
tert-butyl N-methyl-N-[(1-pyrimidin-4-ylpiperidin-4-yl)methyl]carbamate
CID 66805336
tert-butyl N-[(2-fluoro-6H-benzo[b][1,4]benzodioxepin-6-yl)methyl]carbamate
CID 165410078
tert-butyl N-[(6-bromo-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methyl]-N-methylcarbamate
CID 137460512
tert-butyl N-[(8-fluoro-4-hydroxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-N-methylcarbamate
CID 142753049
tert-butyl N-methyl-N-[(5-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)methyl]carbamate
CID 171469689

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5H-[1,5]benzodioxepino[4,3-c]pyridin-5-ylmethyl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(5H-[1,5]benzodioxepino[4,3-c]pyridin-5-ylmethyl)-N-methylcarbamate (CID 165410406) is tert-butyl N-(5H-[1,5]benzodioxepino[4,3-c]pyridin-5-ylmethyl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(5H-[1,5]benzodioxepino[4,3-c]pyridin-5-ylmethyl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(5H-[1,5]benzodioxepino[4,3-c]pyridin-5-ylmethyl)-N-methylcarbamate is CN(CC1Oc2ccccc2Oc2cnccc21)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(5H-[1,5]benzodioxepino[4,3-c]pyridin-5-ylmethyl)-N-methylcarbamate?
The InChIKey is BCBJMUCYVIDLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-19(2,3)25-18(22)21(4)12-17-13-9-10-20-11-16(13)23-14-7-5-6-8-15(14)24-17/h5-11,17H,12H2,1-4H3.
What are the key properties of tert-butyl N-(5H-[1,5]benzodioxepino[4,3-c]pyridin-5-ylmethyl)-N-methylcarbamate?
tert-butyl N-(5H-[1,5]benzodioxepino[4,3-c]pyridin-5-ylmethyl)-N-methylcarbamate has a molecular weight of 342.40 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5H-[1,5]benzodioxepino[4,3-c]pyridin-5-ylmethyl)-N-methylcarbamate is sourced from PubChem (CID 165410406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).