tert-butyl N-methyl-N-[(6-pyridin-4-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methyl]carbamate

C22H28N2O3 — CID 137460810

IUPACtert-butyl N-methyl-N-[(6-pyridin-4-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methyl]carbamate
SMILESCN(CC1OCCCc2c(-c3ccncc3)cccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C22H28N2O3/c1-22(2,3)27-21(25)24(4)15-20-19-8-5-7-17(16-10-12-23-13-11-16)18(19)9-6-14-26-20/h5,7-8,10-13,20H,6,9,14-15H2,1-4H3
InChIKeyUNHXRACFXUZTSP-UHFFFAOYSA-N
MW368.48 g/mol
LogP4.62
Rot. Bonds3

About tert-butyl N-methyl-N-[(6-pyridin-4-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methyl]carbamate

tert-butyl N-methyl-N-[(6-pyridin-4-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methyl]carbamate (PubChem CID 137460810) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(6-pyridin-4-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[(6-pyridin-4-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methyl]carbamate
PubChem CID137460810
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Nametert-butyl N-methyl-N-[(6-pyridin-4-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methyl]carbamate
SMILESCN(CC1OCCCc2c(-c3ccncc3)cccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C22H28N2O3/c1-22(2,3)27-21(25)24(4)15-20-19-8-5-7-17(16-10-12-23-13-11-16)18(19)9-6-14-26-20/h5,7-8,10-13,20H,6,9,14-15H2,1-4H3
InChIKeyUNHXRACFXUZTSP-UHFFFAOYSA-N
XLogP4.62
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-methyl-N-[(6-pyridin-4-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-methyl-N-[(5-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamate
CID 137477358
tert-butyl N-[(6-bromo-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methyl]-N-methylcarbamate
CID 137460512
tert-butyl N-[[5-(4-cyanophenyl)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate
CID 171496789
tert-butyl N-[[(1R)-5-chloro-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate
CID 134215152
N,N-dimethyl-1-[(1R)-5-pyridin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine;N,N-dimethyl-1-[(1S)-5-pyridin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine
CID 160587545
N,N-dimethyl-1-[(1S)-5-pyridin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine
CID 137460717
4-[5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]benzoic acid
CID 171496603
tert-butyl N-[[5-(2-bromoacetyl)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate
CID 137477392
(6-pyridin-4-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methylcarbamic acid
CID 137460338
tert-butyl N-[[(1R)-5-chloro-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate;tert-butyl N-[[(1S)-5-chloro-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate;tert-butyl N-[(5-chloro-3,4-dihydro-1H-isochromen-1-yl)methyl]-N-methylcarbamate;1-[(1R)-5-chloro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;1-[(1S)-5-chloro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;methane;dihydrochloride
CID 167550598
tert-butyl N-[[(1S)-5-pyridazin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate
CID 140959168
tert-butyl N-[[(1S,4S)-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate
CID 140841214

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[(6-pyridin-4-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[(6-pyridin-4-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methyl]carbamate (CID 137460810) is tert-butyl N-methyl-N-[(6-pyridin-4-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[(6-pyridin-4-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[(6-pyridin-4-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methyl]carbamate is CN(CC1OCCCc2c(-c3ccncc3)cccc21)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[(6-pyridin-4-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methyl]carbamate?
The InChIKey is UNHXRACFXUZTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-22(2,3)27-21(25)24(4)15-20-19-8-5-7-17(16-10-12-23-13-11-16)18(19)9-6-14-26-20/h5,7-8,10-13,20H,6,9,14-15H2,1-4H3.
What are the key properties of tert-butyl N-methyl-N-[(6-pyridin-4-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methyl]carbamate?
tert-butyl N-methyl-N-[(6-pyridin-4-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methyl]carbamate has a molecular weight of 368.48 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[(6-pyridin-4-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methyl]carbamate is sourced from PubChem (CID 137460810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).