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

C23H29N3O4S — CID 156857503

IUPAC1-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)-3-(5-propan-2-yl-2,3-dihydro-1H-inden-4-yl)urea
SMILESCC(C)c1ccc2c(c1NC(=O)NS(=O)(=O)c1cc3c(o1)C1CCN(CC1)C3)CCC2
InChIInChI=1S/C23H29N3O4S/c1-14(2)18-7-6-15-4-3-5-19(15)21(18)24-23(27)25-31(28,29)20-12-17-13-26-10-8-16(9-11-26)22(17)30-20/h6-7,12,14,16H,3-5,8-11,13H2,1-2H3,(H2,24,25,27)
InChIKeyFSEUXTMFBYULFH-UHFFFAOYSA-N
MW443.57 g/mol
LogP4.10
Rot. Bonds4

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

1-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)-3-(5-propan-2-yl-2,3-dihydro-1H-inden-4-yl)urea (PubChem CID 156857503) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is 1-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)-3-(5-propan-2-yl-2,3-dihydro-1H-inden-4-yl)urea.

Molecular Properties

Compound Name1-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)-3-(5-propan-2-yl-2,3-dihydro-1H-inden-4-yl)urea
PubChem CID156857503
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC Name1-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)-3-(5-propan-2-yl-2,3-dihydro-1H-inden-4-yl)urea
SMILESCC(C)c1ccc2c(c1NC(=O)NS(=O)(=O)c1cc3c(o1)C1CCN(CC1)C3)CCC2
InChIInChI=1S/C23H29N3O4S/c1-14(2)18-7-6-15-4-3-5-19(15)21(18)24-23(27)25-31(28,29)20-12-17-13-26-10-8-16(9-11-26)22(17)30-20/h6-7,12,14,16H,3-5,8-11,13H2,1-2H3,(H2,24,25,27)
InChIKeyFSEUXTMFBYULFH-UHFFFAOYSA-N
XLogP4.10
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

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
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(7-hydroxy-5-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)sulfonyl]urea
CID 166496178
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(1S,8R)-7-hydroxy-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl]sulfonyl]urea
CID 155578059
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(4-hydroxy-6-propan-2-yl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)sulfonyl]urea
CID 155578007
CID 175947001
CID 175947001
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpiperidin-4-yl)methylsulfonyl]urea
CID 155224223
1-[4-(1,1,1,3,3,3-hexadeuterio-2-hydroxypropan-2-yl)-5-methylfuran-2-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 134247768
1-[(3-cyclopropyl-3,4,8-triazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-5-yl)sulfonyl]-3-[5-(2-oxo-1H-pyridin-4-yl)-2,3-dihydro-1H-inden-4-yl]urea
CID 166755508
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[(7-hydroxy-7-methyl-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]urea
CID 155578114
1-[3-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[(4E)-4-hydroxyimino-6,7-dihydro-5H-1-benzofuran-2-yl]sulfonyl]urea
CID 155577932
N-[5-[(2R)-3-methylbutan-2-yl]-2,3-dihydro-1H-inden-4-yl]acetamide
CID 138984379
1-(3,5-dimethylmorpholin-4-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 130356184

Frequently Asked Questions

What is the IUPAC name of 1-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)-3-(5-propan-2-yl-2,3-dihydro-1H-inden-4-yl)urea?
The IUPAC name of 1-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)-3-(5-propan-2-yl-2,3-dihydro-1H-inden-4-yl)urea (CID 156857503) is 1-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)-3-(5-propan-2-yl-2,3-dihydro-1H-inden-4-yl)urea.
What is the SMILES notation for 1-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)-3-(5-propan-2-yl-2,3-dihydro-1H-inden-4-yl)urea?
The canonical SMILES for 1-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)-3-(5-propan-2-yl-2,3-dihydro-1H-inden-4-yl)urea is CC(C)c1ccc2c(c1NC(=O)NS(=O)(=O)c1cc3c(o1)C1CCN(CC1)C3)CCC2.
What is the InChIKey of 1-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)-3-(5-propan-2-yl-2,3-dihydro-1H-inden-4-yl)urea?
The InChIKey is FSEUXTMFBYULFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-14(2)18-7-6-15-4-3-5-19(15)21(18)24-23(27)25-31(28,29)20-12-17-13-26-10-8-16(9-11-26)22(17)30-20/h6-7,12,14,16H,3-5,8-11,13H2,1-2H3,(H2,24,25,27).
What are the key properties of 1-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)-3-(5-propan-2-yl-2,3-dihydro-1H-inden-4-yl)urea?
1-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)-3-(5-propan-2-yl-2,3-dihydro-1H-inden-4-yl)urea has a molecular weight of 443.57 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)-3-(5-propan-2-yl-2,3-dihydro-1H-inden-4-yl)urea is sourced from PubChem (CID 156857503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).