7-(2-aminopropyl)-5-fluoro-1-benzofuran-3-carbonitrile;tert-butyl N-[1-(3-cyano-5-fluoro-1-benzofuran-7-yl)propan-2-yl]carbamate;hydrochloride

C29H31ClF2N4O4 — CID 70191002

IUPAC7-(2-aminopropyl)-5-fluoro-1-benzofuran-3-carbonitrile;tert-butyl N-[1-(3-cyano-5-fluoro-1-benzofuran-7-yl)propan-2-yl]carbamate;hydrochloride
SMILESCC(Cc1cc(F)cc2c(C#N)coc12)NC(=O)OC(C)(C)C.CC(N)Cc1cc(F)cc2c(C#N)coc12.Cl
InChIInChI=1S/C17H19FN2O3.C12H11FN2O.ClH/c1-10(20-16(21)23-17(2,3)4)5-11-6-13(18)7-14-12(8-19)9-22-15(11)14;1-7(15)2-8-3-10(13)4-11-9(5-14)6-16-12(8)11;/h6-7,9-10H,5H2,1-4H3,(H,20,21);3-4,6-7H,2,15H2,1H3;1H
InChIKeyGRKBFVWMJRGGNO-UHFFFAOYSA-N
MW573.04 g/mol
LogP6.65
Rot. Bonds5

About 7-(2-aminopropyl)-5-fluoro-1-benzofuran-3-carbonitrile;tert-butyl N-[1-(3-cyano-5-fluoro-1-benzofuran-7-yl)propan-2-yl]carbamate;hydrochloride

7-(2-aminopropyl)-5-fluoro-1-benzofuran-3-carbonitrile;tert-butyl N-[1-(3-cyano-5-fluoro-1-benzofuran-7-yl)propan-2-yl]carbamate;hydrochloride (PubChem CID 70191002) has the molecular formula C29H31ClF2N4O4 and a molecular weight of 573.04 g/mol. Its IUPAC name is 7-(2-aminopropyl)-5-fluoro-1-benzofuran-3-carbonitrile;tert-butyl N-[1-(3-cyano-5-fluoro-1-benzofuran-7-yl)propan-2-yl]carbamate;hydrochloride.

Molecular Properties

Compound Name7-(2-aminopropyl)-5-fluoro-1-benzofuran-3-carbonitrile;tert-butyl N-[1-(3-cyano-5-fluoro-1-benzofuran-7-yl)propan-2-yl]carbamate;hydrochloride
PubChem CID70191002
Molecular FormulaC29H31ClF2N4O4
Molecular Weight573.04 g/mol
Exact Mass572.20
IUPAC Name7-(2-aminopropyl)-5-fluoro-1-benzofuran-3-carbonitrile;tert-butyl N-[1-(3-cyano-5-fluoro-1-benzofuran-7-yl)propan-2-yl]carbamate;hydrochloride
SMILESCC(Cc1cc(F)cc2c(C#N)coc12)NC(=O)OC(C)(C)C.CC(N)Cc1cc(F)cc2c(C#N)coc12.Cl
InChIInChI=1S/C17H19FN2O3.C12H11FN2O.ClH/c1-10(20-16(21)23-17(2,3)4)5-11-6-13(18)7-14-12(8-19)9-22-15(11)14;1-7(15)2-8-3-10(13)4-11-9(5-14)6-16-12(8)11;/h6-7,9-10H,5H2,1-4H3,(H,20,21);3-4,6-7H,2,15H2,1H3;1H
InChIKeyGRKBFVWMJRGGNO-UHFFFAOYSA-N
XLogP6.65
TPSA138.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.04
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-(2-aminopropyl)-5-fluoro-1-benzofuran-3-carbonitrile;tert-butyl N-[1-(3-cyano-5-fluoro-1-benzofuran-7-yl)propan-2-yl]carbamate;hydrochloride with MolForge

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Related Compounds

tert-butyl N-[1-(5-fluoro-2-trimethylsilyl-1-benzofuran-7-yl)propan-2-yl]carbamate;1-(5-fluoro-2-trimethylsilyl-1-benzofuran-7-yl)propan-2-amine;hydrochloride
CID 158406200
tert-butyl N-[1-(4-cyano-2,5-dimethoxyphenyl)propan-2-yl]carbamate
CID 165123500
tert-butyl N-[1-(5-nitro-1-benzofuran-7-yl)propan-2-yl]carbamate
CID 22144745
tert-butyl N-(5-aminohexan-2-yl)carbamate
CID 145220242
tert-butyl N-[(2R)-1-(6-hydroxy-1H-indol-3-yl)propan-2-yl]carbamate
CID 166473311
3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-6-carboxylic acid
CID 174209743
tert-butyl N-[1-(3-cyano-5-fluorophenyl)ethyl]carbamate
CID 86651093
tert-butyl N-[3-(2-cyanophenyl)-1-fluoro-1-oxopropan-2-yl]carbamate
CID 91348965
tert-butyl (2S)-3-(5-cyano-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 151445249
tert-butyl N-[1-(3-amino-4-fluorophenyl)propan-2-yl]carbamate
CID 84712221
methyl 3-(3,4-dicyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10980389
tert-butyl N-[1-(4-cyano-1,2-oxazol-3-yl)ethyl]carbamate
CID 130855846

Frequently Asked Questions

What is the IUPAC name of 7-(2-aminopropyl)-5-fluoro-1-benzofuran-3-carbonitrile;tert-butyl N-[1-(3-cyano-5-fluoro-1-benzofuran-7-yl)propan-2-yl]carbamate;hydrochloride?
The IUPAC name of 7-(2-aminopropyl)-5-fluoro-1-benzofuran-3-carbonitrile;tert-butyl N-[1-(3-cyano-5-fluoro-1-benzofuran-7-yl)propan-2-yl]carbamate;hydrochloride (CID 70191002) is 7-(2-aminopropyl)-5-fluoro-1-benzofuran-3-carbonitrile;tert-butyl N-[1-(3-cyano-5-fluoro-1-benzofuran-7-yl)propan-2-yl]carbamate;hydrochloride.
What is the SMILES notation for 7-(2-aminopropyl)-5-fluoro-1-benzofuran-3-carbonitrile;tert-butyl N-[1-(3-cyano-5-fluoro-1-benzofuran-7-yl)propan-2-yl]carbamate;hydrochloride?
The canonical SMILES for 7-(2-aminopropyl)-5-fluoro-1-benzofuran-3-carbonitrile;tert-butyl N-[1-(3-cyano-5-fluoro-1-benzofuran-7-yl)propan-2-yl]carbamate;hydrochloride is CC(Cc1cc(F)cc2c(C#N)coc12)NC(=O)OC(C)(C)C.CC(N)Cc1cc(F)cc2c(C#N)coc12.Cl.
What is the InChIKey of 7-(2-aminopropyl)-5-fluoro-1-benzofuran-3-carbonitrile;tert-butyl N-[1-(3-cyano-5-fluoro-1-benzofuran-7-yl)propan-2-yl]carbamate;hydrochloride?
The InChIKey is GRKBFVWMJRGGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O3.C12H11FN2O.ClH/c1-10(20-16(21)23-17(2,3)4)5-11-6-13(18)7-14-12(8-19)9-22-15(11)14;1-7(15)2-8-3-10(13)4-11-9(5-14)6-16-12(8)11;/h6-7,9-10H,5H2,1-4H3,(H,20,21);3-4,6-7H,2,15H2,1H3;1H.
What are the key properties of 7-(2-aminopropyl)-5-fluoro-1-benzofuran-3-carbonitrile;tert-butyl N-[1-(3-cyano-5-fluoro-1-benzofuran-7-yl)propan-2-yl]carbamate;hydrochloride?
7-(2-aminopropyl)-5-fluoro-1-benzofuran-3-carbonitrile;tert-butyl N-[1-(3-cyano-5-fluoro-1-benzofuran-7-yl)propan-2-yl]carbamate;hydrochloride has a molecular weight of 573.04 g/mol, XLogP of 6.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-aminopropyl)-5-fluoro-1-benzofuran-3-carbonitrile;tert-butyl N-[1-(3-cyano-5-fluoro-1-benzofuran-7-yl)propan-2-yl]carbamate;hydrochloride is sourced from PubChem (CID 70191002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).