tert-butyl N-[(3-methyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-5-yl)methyl]carbamate

C20H24N2O3 — CID 165410318

IUPACtert-butyl N-[(3-methyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-5-yl)methyl]carbamate
SMILESCc1ccc2c(n1)C(CNC(=O)OC(C)(C)C)Cc1ccccc1O2
InChIInChI=1S/C20H24N2O3/c1-13-9-10-17-18(22-13)15(12-21-19(23)25-20(2,3)4)11-14-7-5-6-8-16(14)24-17/h5-10,15H,11-12H2,1-4H3,(H,21,23)
InChIKeyVTQXWYBMZONSSH-UHFFFAOYSA-N
MW340.42 g/mol
LogP4.35
Rot. Bonds2

About tert-butyl N-[(3-methyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-5-yl)methyl]carbamate

tert-butyl N-[(3-methyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-5-yl)methyl]carbamate (PubChem CID 165410318) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is tert-butyl N-[(3-methyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-5-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-methyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-5-yl)methyl]carbamate
PubChem CID165410318
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Nametert-butyl N-[(3-methyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-5-yl)methyl]carbamate
SMILESCc1ccc2c(n1)C(CNC(=O)OC(C)(C)C)Cc1ccccc1O2
InChIInChI=1S/C20H24N2O3/c1-13-9-10-17-18(22-13)15(12-21-19(23)25-20(2,3)4)11-14-7-5-6-8-16(14)24-17/h5-10,15H,11-12H2,1-4H3,(H,21,23)
InChIKeyVTQXWYBMZONSSH-UHFFFAOYSA-N
XLogP4.35
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(3-methyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-5-yl)methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[(2,6-dimethyl-3-pyridinyl)amino]ethyl]carbamate
CID 115748753
tert-butyl N-(2,3-dihydro-1H-indol-2-ylmethyl)carbamate
CID 131227813
tert-butyl N-[[(5R)-5H-[1,5]benzodioxepino[4,3-c]pyridin-5-yl]methyl]carbamate
CID 175833939
tert-butyl N-[(2-fluoro-6H-benzo[b][1,4]benzodioxepin-6-yl)methyl]carbamate
CID 165410078
tert-butyl N-[(6-methyl-2-pyridinyl)methyl]carbamate
CID 63788697
2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,3-dihydro-1H-indene-1-carboxylic acid
CID 170945283
tert-butyl N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]methyl]carbamate
CID 71632456
tert-butyl N-[(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)methyl]carbamate
CID 118996723
tert-butyl N-[2-[(2,6-dimethyl-3-pyridinyl)oxy]ethyl]carbamate;ethane
CID 142077539
tert-butyl N-[[(3S,3aS)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]carbamate
CID 59243421
tert-butyl N-[[2-[(cyclopropylamino)methyl]phenyl]methyl]carbamate
CID 107248664

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-methyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-5-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(3-methyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-5-yl)methyl]carbamate (CID 165410318) is tert-butyl N-[(3-methyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-5-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3-methyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-5-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(3-methyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-5-yl)methyl]carbamate is Cc1ccc2c(n1)C(CNC(=O)OC(C)(C)C)Cc1ccccc1O2.
What is the InChIKey of tert-butyl N-[(3-methyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-5-yl)methyl]carbamate?
The InChIKey is VTQXWYBMZONSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-13-9-10-17-18(22-13)15(12-21-19(23)25-20(2,3)4)11-14-7-5-6-8-16(14)24-17/h5-10,15H,11-12H2,1-4H3,(H,21,23).
What are the key properties of tert-butyl N-[(3-methyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-5-yl)methyl]carbamate?
tert-butyl N-[(3-methyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-5-yl)methyl]carbamate has a molecular weight of 340.42 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-methyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-5-yl)methyl]carbamate is sourced from PubChem (CID 165410318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).