tert-butyl N-[[(6R)-8-cyano-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-6-yl]methyl]carbamate

C20H21N3O3 — CID 167169302

IUPACtert-butyl N-[[(6R)-8-cyano-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-6-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1Cc2ncccc2Oc2ccc(C#N)cc21
InChIInChI=1S/C20H21N3O3/c1-20(2,3)26-19(24)23-12-14-10-16-18(5-4-8-22-16)25-17-7-6-13(11-21)9-15(14)17/h4-9,14H,10,12H2,1-3H3,(H,23,24)/t14-/m0/s1
InChIKeyBZGRVMNTBLIOLO-AWEZNQCLSA-N
MW351.41 g/mol
LogP3.91
Rot. Bonds2

About tert-butyl N-[[(6R)-8-cyano-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-6-yl]methyl]carbamate

tert-butyl N-[[(6R)-8-cyano-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-6-yl]methyl]carbamate (PubChem CID 167169302) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is tert-butyl N-[[(6R)-8-cyano-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-6-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(6R)-8-cyano-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-6-yl]methyl]carbamate
PubChem CID167169302
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Nametert-butyl N-[[(6R)-8-cyano-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-6-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1Cc2ncccc2Oc2ccc(C#N)cc21
InChIInChI=1S/C20H21N3O3/c1-20(2,3)26-19(24)23-12-14-10-16-18(5-4-8-22-16)25-17-7-6-13(11-21)9-15(14)17/h4-9,14H,10,12H2,1-3H3,(H,23,24)/t14-/m0/s1
InChIKeyBZGRVMNTBLIOLO-AWEZNQCLSA-N
XLogP3.91
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[[(6R)-8-cyano-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-6-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(6R)-8-cyano-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-6-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(6R)-8-cyano-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-6-yl]methyl]carbamate (CID 167169302) is tert-butyl N-[[(6R)-8-cyano-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-6-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(6R)-8-cyano-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-6-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(6R)-8-cyano-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-6-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@@H]1Cc2ncccc2Oc2ccc(C#N)cc21.
What is the InChIKey of tert-butyl N-[[(6R)-8-cyano-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-6-yl]methyl]carbamate?
The InChIKey is BZGRVMNTBLIOLO-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-20(2,3)26-19(24)23-12-14-10-16-18(5-4-8-22-16)25-17-7-6-13(11-21)9-15(14)17/h4-9,14H,10,12H2,1-3H3,(H,23,24)/t14-/m0/s1.
What are the key properties of tert-butyl N-[[(6R)-8-cyano-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-6-yl]methyl]carbamate?
tert-butyl N-[[(6R)-8-cyano-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-6-yl]methyl]carbamate has a molecular weight of 351.41 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(6R)-8-cyano-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-6-yl]methyl]carbamate is sourced from PubChem (CID 167169302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).