tert-butyl N-[[(5R)-5H-[1,5]benzodioxepino[4,3-c]pyridin-5-yl]methyl]carbamate

C18H20N2O4 — CID 175833939

IUPACtert-butyl N-[[(5R)-5H-[1,5]benzodioxepino[4,3-c]pyridin-5-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1Oc2ccccc2Oc2cnccc21
InChIInChI=1S/C18H20N2O4/c1-18(2,3)24-17(21)20-11-16-12-8-9-19-10-15(12)22-13-6-4-5-7-14(13)23-16/h4-10,16H,11H2,1-3H3,(H,20,21)/t16-/m0/s1
InChIKeyLPFKVJCFOKQUDV-INIZCTEOSA-N
MW328.37 g/mol
LogP3.83
Rot. Bonds2

About tert-butyl N-[[(5R)-5H-[1,5]benzodioxepino[4,3-c]pyridin-5-yl]methyl]carbamate

tert-butyl N-[[(5R)-5H-[1,5]benzodioxepino[4,3-c]pyridin-5-yl]methyl]carbamate (PubChem CID 175833939) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is tert-butyl N-[[(5R)-5H-[1,5]benzodioxepino[4,3-c]pyridin-5-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(5R)-5H-[1,5]benzodioxepino[4,3-c]pyridin-5-yl]methyl]carbamate
PubChem CID175833939
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Nametert-butyl N-[[(5R)-5H-[1,5]benzodioxepino[4,3-c]pyridin-5-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1Oc2ccccc2Oc2cnccc21
InChIInChI=1S/C18H20N2O4/c1-18(2,3)24-17(21)20-11-16-12-8-9-19-10-15(12)22-13-6-4-5-7-14(13)23-16/h4-10,16H,11H2,1-3H3,(H,20,21)/t16-/m0/s1
InChIKeyLPFKVJCFOKQUDV-INIZCTEOSA-N
XLogP3.83
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[[(5R)-5H-[1,5]benzodioxepino[4,3-c]pyridin-5-yl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-(5H-[1,5]benzodioxepino[4,3-c]pyridin-5-ylmethyl)-N-methylcarbamate
CID 165410406
tert-butyl N-[(2-fluoro-6H-benzo[b][1,4]benzodioxepin-6-yl)methyl]carbamate
CID 165410078
tert-butyl N-[[(1R)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate
CID 137476970
tert-butyl N-[(3-methyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-5-yl)methyl]carbamate
CID 165410318
tert-butyl N-[[(3R)-5-(9H-xanthen-9-ylmethylcarbamoyl)piperidin-3-yl]methyl]carbamate
CID 143321778
tert-butyl N-[[(6R)-8-cyano-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-6-yl]methyl]carbamate
CID 167169302
tert-butyl N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)ethyl]carbamate
CID 108864562
tert-butyl N-[2-(4-chloro-3-pyridinyl)ethyl]carbamate
CID 141078611
tert-butyl N-[(4-hydroxy-1,2,3,4-tetrahydroquinolin-3-yl)methyl]carbamate
CID 54593034
tert-butyl N-[[(3S,4R)-4-hydroxy-1,2,3,4-tetrahydroquinolin-3-yl]methyl]carbamate
CID 95241558
tert-butyl N-[[(1S)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate;[(1R)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine;[(1S)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine
CID 161079764
tert-butyl N-[(4-phenylpyrrolidin-3-yl)methyl]carbamate
CID 53439169

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(5R)-5H-[1,5]benzodioxepino[4,3-c]pyridin-5-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(5R)-5H-[1,5]benzodioxepino[4,3-c]pyridin-5-yl]methyl]carbamate (CID 175833939) is tert-butyl N-[[(5R)-5H-[1,5]benzodioxepino[4,3-c]pyridin-5-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(5R)-5H-[1,5]benzodioxepino[4,3-c]pyridin-5-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(5R)-5H-[1,5]benzodioxepino[4,3-c]pyridin-5-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@@H]1Oc2ccccc2Oc2cnccc21.
What is the InChIKey of tert-butyl N-[[(5R)-5H-[1,5]benzodioxepino[4,3-c]pyridin-5-yl]methyl]carbamate?
The InChIKey is LPFKVJCFOKQUDV-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-18(2,3)24-17(21)20-11-16-12-8-9-19-10-15(12)22-13-6-4-5-7-14(13)23-16/h4-10,16H,11H2,1-3H3,(H,20,21)/t16-/m0/s1.
What are the key properties of tert-butyl N-[[(5R)-5H-[1,5]benzodioxepino[4,3-c]pyridin-5-yl]methyl]carbamate?
tert-butyl N-[[(5R)-5H-[1,5]benzodioxepino[4,3-c]pyridin-5-yl]methyl]carbamate has a molecular weight of 328.37 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(5R)-5H-[1,5]benzodioxepino[4,3-c]pyridin-5-yl]methyl]carbamate is sourced from PubChem (CID 175833939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).