tert-butyl N-(6-fluoro-4-hydroxy-7,7a-dihydro-1H-indigireno[1,2-a][1]benzindigol-1-yl)carbamate

C14H17FInNO3 — CID 162720186

IUPACtert-butyl N-(6-fluoro-4-hydroxy-7,7a-dihydro-1H-indigireno[1,2-a][1]benzindigol-1-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1C2Cc3c(F)cc(O)cc3[In]21
InChIInChI=1S/C14H17FNO3.In/c1-14(2,3)19-13(18)16-8-4-5-10-6-7-11(17)9-12(10)15;/h4,7-9,17H,5H2,1-3H3,(H,16,18);
InChIKeyLLDLLUACSHDFNN-UHFFFAOYSA-N
MW381.11 g/mol
LogP1.61
Rot. Bonds1

About tert-butyl N-(6-fluoro-4-hydroxy-7,7a-dihydro-1H-indigireno[1,2-a][1]benzindigol-1-yl)carbamate

tert-butyl N-(6-fluoro-4-hydroxy-7,7a-dihydro-1H-indigireno[1,2-a][1]benzindigol-1-yl)carbamate (PubChem CID 162720186) has the molecular formula C14H17FInNO3 and a molecular weight of 381.11 g/mol. Its IUPAC name is tert-butyl N-(6-fluoro-4-hydroxy-7,7a-dihydro-1H-indigireno[1,2-a][1]benzindigol-1-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(6-fluoro-4-hydroxy-7,7a-dihydro-1H-indigireno[1,2-a][1]benzindigol-1-yl)carbamate
PubChem CID162720186
Molecular FormulaC14H17FInNO3
Molecular Weight381.11 g/mol
Exact Mass381.02
IUPAC Nametert-butyl N-(6-fluoro-4-hydroxy-7,7a-dihydro-1H-indigireno[1,2-a][1]benzindigol-1-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1C2Cc3c(F)cc(O)cc3[In]21
InChIInChI=1S/C14H17FNO3.In/c1-14(2,3)19-13(18)16-8-4-5-10-6-7-11(17)9-12(10)15;/h4,7-9,17H,5H2,1-3H3,(H,16,18);
InChIKeyLLDLLUACSHDFNN-UHFFFAOYSA-N
XLogP1.61
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.11
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-(6-fluoro-4-hydroxy-7,7a-dihydro-1H-indigireno[1,2-a][1]benzindigol-1-yl)carbamate with MolForge

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Related Compounds

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tert-butyl N-[4-[(4-bromo-2-fluorophenyl)methoxycarbonylamino]cyclohexyl]carbamate
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tert-butyl N-[4-[[5-carbamoyl-3-fluoro-6-(methylamino)-2-pyridinyl]amino]cyclohexyl]carbamate
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methyl (2S)-3-(3-fluoro-5-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 170790955
tert-butyl N-[(2R)-7-bromo-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 124560791
tert-butyl N-(7-bromo-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)carbamate
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tert-butyl N-[(1R)-6,7-difluoro-1,2-dihydronaphthalen-1-yl]carbamate
CID 138979618
tert-butyl N-[2-(3,4-difluorophenyl)cyclopropyl]carbamate
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tert-butyl N-(4-fluoro-5-hydroxy-2,3-dihydro-1H-inden-2-yl)carbamate
CID 147682184
(5R)-5-amino-3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-ol;tert-butyl N-[(5R)-3-fluoro-2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate
CID 159602495

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-fluoro-4-hydroxy-7,7a-dihydro-1H-indigireno[1,2-a][1]benzindigol-1-yl)carbamate?
The IUPAC name of tert-butyl N-(6-fluoro-4-hydroxy-7,7a-dihydro-1H-indigireno[1,2-a][1]benzindigol-1-yl)carbamate (CID 162720186) is tert-butyl N-(6-fluoro-4-hydroxy-7,7a-dihydro-1H-indigireno[1,2-a][1]benzindigol-1-yl)carbamate.
What is the SMILES notation for tert-butyl N-(6-fluoro-4-hydroxy-7,7a-dihydro-1H-indigireno[1,2-a][1]benzindigol-1-yl)carbamate?
The canonical SMILES for tert-butyl N-(6-fluoro-4-hydroxy-7,7a-dihydro-1H-indigireno[1,2-a][1]benzindigol-1-yl)carbamate is CC(C)(C)OC(=O)NC1C2Cc3c(F)cc(O)cc3[In]21.
What is the InChIKey of tert-butyl N-(6-fluoro-4-hydroxy-7,7a-dihydro-1H-indigireno[1,2-a][1]benzindigol-1-yl)carbamate?
The InChIKey is LLDLLUACSHDFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FNO3.In/c1-14(2,3)19-13(18)16-8-4-5-10-6-7-11(17)9-12(10)15;/h4,7-9,17H,5H2,1-3H3,(H,16,18);.
What are the key properties of tert-butyl N-(6-fluoro-4-hydroxy-7,7a-dihydro-1H-indigireno[1,2-a][1]benzindigol-1-yl)carbamate?
tert-butyl N-(6-fluoro-4-hydroxy-7,7a-dihydro-1H-indigireno[1,2-a][1]benzindigol-1-yl)carbamate has a molecular weight of 381.11 g/mol, XLogP of 1.61, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-fluoro-4-hydroxy-7,7a-dihydro-1H-indigireno[1,2-a][1]benzindigol-1-yl)carbamate is sourced from PubChem (CID 162720186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).