3-amino-1-[8-(aminomethyl)-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one

C19H25F2N3OS2 — CID 123384436

IUPAC3-amino-1-[8-(aminomethyl)-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one
SMILESNCC1CC2(CN1C(=O)CC(N)C1CCc3cc(F)c(F)cc31)SCCS2
InChIInChI=1S/C19H25F2N3OS2/c20-15-5-11-1-2-13(14(11)6-16(15)21)17(23)7-18(25)24-10-19(8-12(24)9-22)26-3-4-27-19/h5-6,12-13,17H,1-4,7-10,22-23H2
InChIKeyPEWIIFGMEIXCDT-UHFFFAOYSA-N
MW413.56 g/mol
LogP2.45
Rot. Bonds4

About 3-amino-1-[8-(aminomethyl)-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one

3-amino-1-[8-(aminomethyl)-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one (PubChem CID 123384436) has the molecular formula C19H25F2N3OS2 and a molecular weight of 413.56 g/mol. Its IUPAC name is 3-amino-1-[8-(aminomethyl)-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one.

Molecular Properties

Compound Name3-amino-1-[8-(aminomethyl)-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one
PubChem CID123384436
Molecular FormulaC19H25F2N3OS2
Molecular Weight413.56 g/mol
Exact Mass413.14
IUPAC Name3-amino-1-[8-(aminomethyl)-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one
SMILESNCC1CC2(CN1C(=O)CC(N)C1CCc3cc(F)c(F)cc31)SCCS2
InChIInChI=1S/C19H25F2N3OS2/c20-15-5-11-1-2-13(14(11)6-16(15)21)17(23)7-18(25)24-10-19(8-12(24)9-22)26-3-4-27-19/h5-6,12-13,17H,1-4,7-10,22-23H2
InChIKeyPEWIIFGMEIXCDT-UHFFFAOYSA-N
XLogP2.45
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-amino-1-[8-(aminomethyl)-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[8-(aminomethyl)-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one?
The IUPAC name of 3-amino-1-[8-(aminomethyl)-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one (CID 123384436) is 3-amino-1-[8-(aminomethyl)-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one.
What is the SMILES notation for 3-amino-1-[8-(aminomethyl)-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one?
The canonical SMILES for 3-amino-1-[8-(aminomethyl)-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one is NCC1CC2(CN1C(=O)CC(N)C1CCc3cc(F)c(F)cc31)SCCS2.
What is the InChIKey of 3-amino-1-[8-(aminomethyl)-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one?
The InChIKey is PEWIIFGMEIXCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2N3OS2/c20-15-5-11-1-2-13(14(11)6-16(15)21)17(23)7-18(25)24-10-19(8-12(24)9-22)26-3-4-27-19/h5-6,12-13,17H,1-4,7-10,22-23H2.
What are the key properties of 3-amino-1-[8-(aminomethyl)-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one?
3-amino-1-[8-(aminomethyl)-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one has a molecular weight of 413.56 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[8-(aminomethyl)-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one is sourced from PubChem (CID 123384436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).