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1-(7-fluoro-5-propan-2-yl-2,3-dihydro-1H-inden-4-yl)-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea

C23H28FN3O4S — CID 156857584

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-(7-fluoro-5-propan-2-yl-2,3-dihydro-1H-inden-4-yl)-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea
SMILESCC(C)c1cc(F)c2c(c1NC(=O)NS(=O)(=O)c1cc3c(o1)C1CCN(CC1)C3)CCC2
InChIInChI=1S/C23H28FN3O4S/c1-13(2)18-11-19(24)16-4-3-5-17(16)21(18)25-23(28)26-32(29,30)20-10-15-12-27-8-6-14(7-9-27)22(15)31-20/h10-11,13-14H,3-9,12H2,1-2H3,(H2,25,26,28)
InChIKeyCINOWYNLRDERHN-UHFFFAOYSA-N
MW461.56 g/mol
LogP4.23
Rot. Bonds4

About 1-(7-fluoro-5-propan-2-yl-2,3-dihydro-1H-inden-4-yl)-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea

1-(7-fluoro-5-propan-2-yl-2,3-dihydro-1H-inden-4-yl)-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea (PubChem CID 156857584) has the molecular formula C23H28FN3O4S and a molecular weight of 461.56 g/mol. Its IUPAC name is 1-(7-fluoro-5-propan-2-yl-2,3-dihydro-1H-inden-4-yl)-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea.

Molecular Properties

Compound Name1-(7-fluoro-5-propan-2-yl-2,3-dihydro-1H-inden-4-yl)-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea
PubChem CID156857584
Molecular FormulaC23H28FN3O4S
Molecular Weight461.56 g/mol
Exact Mass461.18
IUPAC Name1-(7-fluoro-5-propan-2-yl-2,3-dihydro-1H-inden-4-yl)-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea
SMILESCC(C)c1cc(F)c2c(c1NC(=O)NS(=O)(=O)c1cc3c(o1)C1CCN(CC1)C3)CCC2
InChIInChI=1S/C23H28FN3O4S/c1-13(2)18-11-19(24)16-4-3-5-17(16)21(18)25-23(28)26-32(29,30)20-10-15-12-27-8-6-14(7-9-27)22(15)31-20/h10-11,13-14H,3-9,12H2,1-2H3,(H2,25,26,28)
InChIKeyCINOWYNLRDERHN-UHFFFAOYSA-N
XLogP4.23
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(7-fluoro-5-propan-2-yl-2,3-dihydro-1H-inden-4-yl)-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(7-fluoro-5-propan-2-yl-2,3-dihydro-1H-inden-4-yl)-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea?
The IUPAC name of 1-(7-fluoro-5-propan-2-yl-2,3-dihydro-1H-inden-4-yl)-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea (CID 156857584) is 1-(7-fluoro-5-propan-2-yl-2,3-dihydro-1H-inden-4-yl)-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea.
What is the SMILES notation for 1-(7-fluoro-5-propan-2-yl-2,3-dihydro-1H-inden-4-yl)-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea?
The canonical SMILES for 1-(7-fluoro-5-propan-2-yl-2,3-dihydro-1H-inden-4-yl)-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea is CC(C)c1cc(F)c2c(c1NC(=O)NS(=O)(=O)c1cc3c(o1)C1CCN(CC1)C3)CCC2.
What is the InChIKey of 1-(7-fluoro-5-propan-2-yl-2,3-dihydro-1H-inden-4-yl)-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea?
The InChIKey is CINOWYNLRDERHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O4S/c1-13(2)18-11-19(24)16-4-3-5-17(16)21(18)25-23(28)26-32(29,30)20-10-15-12-27-8-6-14(7-9-27)22(15)31-20/h10-11,13-14H,3-9,12H2,1-2H3,(H2,25,26,28).
What are the key properties of 1-(7-fluoro-5-propan-2-yl-2,3-dihydro-1H-inden-4-yl)-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea?
1-(7-fluoro-5-propan-2-yl-2,3-dihydro-1H-inden-4-yl)-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea has a molecular weight of 461.56 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-fluoro-5-propan-2-yl-2,3-dihydro-1H-inden-4-yl)-3-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)urea is sourced from PubChem (CID 156857584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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