tert-butyl N-[(2-fluoro-6H-benzo[b][1,4]benzodioxepin-6-yl)methyl]carbamate

C19H20FNO4 — CID 165410078

IUPACtert-butyl N-[(2-fluoro-6H-benzo[b][1,4]benzodioxepin-6-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1Oc2ccc(F)cc2Oc2ccccc21
InChIInChI=1S/C19H20FNO4/c1-19(2,3)25-18(22)21-11-17-13-6-4-5-7-14(13)23-16-10-12(20)8-9-15(16)24-17/h4-10,17H,11H2,1-3H3,(H,21,22)
InChIKeyWZSKZJQTIPTPIX-UHFFFAOYSA-N
MW345.37 g/mol
LogP4.58
Rot. Bonds2

About tert-butyl N-[(2-fluoro-6H-benzo[b][1,4]benzodioxepin-6-yl)methyl]carbamate

tert-butyl N-[(2-fluoro-6H-benzo[b][1,4]benzodioxepin-6-yl)methyl]carbamate (PubChem CID 165410078) has the molecular formula C19H20FNO4 and a molecular weight of 345.37 g/mol. Its IUPAC name is tert-butyl N-[(2-fluoro-6H-benzo[b][1,4]benzodioxepin-6-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-fluoro-6H-benzo[b][1,4]benzodioxepin-6-yl)methyl]carbamate
PubChem CID165410078
Molecular FormulaC19H20FNO4
Molecular Weight345.37 g/mol
Exact Mass345.14
IUPAC Nametert-butyl N-[(2-fluoro-6H-benzo[b][1,4]benzodioxepin-6-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1Oc2ccc(F)cc2Oc2ccccc21
InChIInChI=1S/C19H20FNO4/c1-19(2,3)25-18(22)21-11-17-13-6-4-5-7-14(13)23-16-10-12(20)8-9-15(16)24-17/h4-10,17H,11H2,1-3H3,(H,21,22)
InChIKeyWZSKZJQTIPTPIX-UHFFFAOYSA-N
XLogP4.58
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl N-[[2-(2-bromophenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-[2-(4-fluorophenyl)phenyl]cyclopropyl]methyl]carbamate
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tert-butyl N-[[(3R)-5-(9H-xanthen-9-ylmethylcarbamoyl)piperidin-3-yl]methyl]carbamate
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tert-butyl N-[(4-fluoro-2-methylphenyl)methyl]carbamate
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tert-butyl N-[(3-methyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-5-yl)methyl]carbamate
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tert-butyl N-[[2-(2,3-dihydro-1-benzofuran-3-ylamino)cyclopentyl]methyl]carbamate
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tert-butyl N-[[(6R)-8-cyano-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-6-yl]methyl]carbamate
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tert-butyl N-[[2-(2,5-difluoroanilino)cyclopentyl]methyl]carbamate
CID 103695556
tert-butyl N-[2-(2,3-dihydro-1-benzofuran-3-ylamino)ethyl]carbamate
CID 115615306
2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,3-dihydro-1H-indene-1-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-fluoro-6H-benzo[b][1,4]benzodioxepin-6-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(2-fluoro-6H-benzo[b][1,4]benzodioxepin-6-yl)methyl]carbamate (CID 165410078) is tert-butyl N-[(2-fluoro-6H-benzo[b][1,4]benzodioxepin-6-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-fluoro-6H-benzo[b][1,4]benzodioxepin-6-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(2-fluoro-6H-benzo[b][1,4]benzodioxepin-6-yl)methyl]carbamate is CC(C)(C)OC(=O)NCC1Oc2ccc(F)cc2Oc2ccccc21.
What is the InChIKey of tert-butyl N-[(2-fluoro-6H-benzo[b][1,4]benzodioxepin-6-yl)methyl]carbamate?
The InChIKey is WZSKZJQTIPTPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO4/c1-19(2,3)25-18(22)21-11-17-13-6-4-5-7-14(13)23-16-10-12(20)8-9-15(16)24-17/h4-10,17H,11H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl N-[(2-fluoro-6H-benzo[b][1,4]benzodioxepin-6-yl)methyl]carbamate?
tert-butyl N-[(2-fluoro-6H-benzo[b][1,4]benzodioxepin-6-yl)methyl]carbamate has a molecular weight of 345.37 g/mol, XLogP of 4.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-fluoro-6H-benzo[b][1,4]benzodioxepin-6-yl)methyl]carbamate is sourced from PubChem (CID 165410078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).