tert-butyl 4-(3-amino-8-bromo-5-fluoro-3,4-dihydro-2H-chromen-7-yl)piperazine-1-carboxylate

C18H25BrFN3O3 — CID 175123483

IUPACtert-butyl 4-(3-amino-8-bromo-5-fluoro-3,4-dihydro-2H-chromen-7-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(F)c3c(c2Br)OCC(N)C3)CC1
InChIInChI=1S/C18H25BrFN3O3/c1-18(2,3)26-17(24)23-6-4-22(5-7-23)14-9-13(20)12-8-11(21)10-25-16(12)15(14)19/h9,11H,4-8,10,21H2,1-3H3
InChIKeyRPPCZYYHRBXARW-UHFFFAOYSA-N
MW430.32 g/mol
LogP2.91
Rot. Bonds1

About tert-butyl 4-(3-amino-8-bromo-5-fluoro-3,4-dihydro-2H-chromen-7-yl)piperazine-1-carboxylate

tert-butyl 4-(3-amino-8-bromo-5-fluoro-3,4-dihydro-2H-chromen-7-yl)piperazine-1-carboxylate (PubChem CID 175123483) has the molecular formula C18H25BrFN3O3 and a molecular weight of 430.32 g/mol. Its IUPAC name is tert-butyl 4-(3-amino-8-bromo-5-fluoro-3,4-dihydro-2H-chromen-7-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-amino-8-bromo-5-fluoro-3,4-dihydro-2H-chromen-7-yl)piperazine-1-carboxylate
PubChem CID175123483
Molecular FormulaC18H25BrFN3O3
Molecular Weight430.32 g/mol
Exact Mass429.11
IUPAC Nametert-butyl 4-(3-amino-8-bromo-5-fluoro-3,4-dihydro-2H-chromen-7-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(F)c3c(c2Br)OCC(N)C3)CC1
InChIInChI=1S/C18H25BrFN3O3/c1-18(2,3)26-17(24)23-6-4-22(5-7-23)14-9-13(20)12-8-11(21)10-25-16(12)15(14)19/h9,11H,4-8,10,21H2,1-3H3
InChIKeyRPPCZYYHRBXARW-UHFFFAOYSA-N
XLogP2.91
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.32
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-(3-amino-8-bromo-5-fluoro-3,4-dihydro-2H-chromen-7-yl)piperazine-1-carboxylate with MolForge

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Related Compounds

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CID 142528304
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CID 86725408
tert-butyl 4-(2-amino-3,5-difluorophenyl)piperazine-1-carboxylate
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tert-butyl 4-(2,4-difluoro-5-hydroxyphenyl)piperazine-1-carboxylate
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CID 113079908
tert-butyl 4-(4-bromo-3-fluorophenyl)piperazine-1-carboxylate
CID 67388604
tert-butyl 4-(5-carbamimidoyl-2-fluorophenyl)piperazine-1-carboxylate
CID 154546000
2,4-difluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
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tert-butyl 4-(3-bromo-2-fluorophenyl)piperazine-1-carboxylate
CID 170163901
tert-butyl 4-(2,4-difluoro-5-thiomorpholin-4-ylphenyl)piperazine-1-carboxylate
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CID 164662475

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-amino-8-bromo-5-fluoro-3,4-dihydro-2H-chromen-7-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-amino-8-bromo-5-fluoro-3,4-dihydro-2H-chromen-7-yl)piperazine-1-carboxylate (CID 175123483) is tert-butyl 4-(3-amino-8-bromo-5-fluoro-3,4-dihydro-2H-chromen-7-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-amino-8-bromo-5-fluoro-3,4-dihydro-2H-chromen-7-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-amino-8-bromo-5-fluoro-3,4-dihydro-2H-chromen-7-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(F)c3c(c2Br)OCC(N)C3)CC1.
What is the InChIKey of tert-butyl 4-(3-amino-8-bromo-5-fluoro-3,4-dihydro-2H-chromen-7-yl)piperazine-1-carboxylate?
The InChIKey is RPPCZYYHRBXARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrFN3O3/c1-18(2,3)26-17(24)23-6-4-22(5-7-23)14-9-13(20)12-8-11(21)10-25-16(12)15(14)19/h9,11H,4-8,10,21H2,1-3H3.
What are the key properties of tert-butyl 4-(3-amino-8-bromo-5-fluoro-3,4-dihydro-2H-chromen-7-yl)piperazine-1-carboxylate?
tert-butyl 4-(3-amino-8-bromo-5-fluoro-3,4-dihydro-2H-chromen-7-yl)piperazine-1-carboxylate has a molecular weight of 430.32 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-amino-8-bromo-5-fluoro-3,4-dihydro-2H-chromen-7-yl)piperazine-1-carboxylate is sourced from PubChem (CID 175123483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).