12-amino-1'-benzyl-2',8-dioxospiro[13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-10,3'-indole]-11-carbonitrile

C24H17N5O3S — CID 122371363

IUPAC12-amino-1'-benzyl-2',8-dioxospiro[13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-10,3'-indole]-11-carbonitrile
SMILESN#CC1=C(N)Oc2nc3n(c(=O)c2C12C(=O)N(Cc1ccccc1)c1ccccc12)CCS3
InChIInChI=1S/C24H17N5O3S/c25-12-16-19(26)32-20-18(21(30)28-10-11-33-23(28)27-20)24(16)15-8-4-5-9-17(15)29(22(24)31)13-14-6-2-1-3-7-14/h1-9H,10-11,13,26H2
InChIKeyXZILZAKTYFQFNN-UHFFFAOYSA-N
MW455.50 g/mol
LogP2.27
Rot. Bonds2

About 12-amino-1'-benzyl-2',8-dioxospiro[13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-10,3'-indole]-11-carbonitrile

12-amino-1'-benzyl-2',8-dioxospiro[13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-10,3'-indole]-11-carbonitrile (PubChem CID 122371363) has the molecular formula C24H17N5O3S and a molecular weight of 455.50 g/mol. Its IUPAC name is 12-amino-1'-benzyl-2',8-dioxospiro[13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-10,3'-indole]-11-carbonitrile.

Molecular Properties

Compound Name12-amino-1'-benzyl-2',8-dioxospiro[13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-10,3'-indole]-11-carbonitrile
PubChem CID122371363
Molecular FormulaC24H17N5O3S
Molecular Weight455.50 g/mol
Exact Mass455.11
IUPAC Name12-amino-1'-benzyl-2',8-dioxospiro[13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-10,3'-indole]-11-carbonitrile
SMILESN#CC1=C(N)Oc2nc3n(c(=O)c2C12C(=O)N(Cc1ccccc1)c1ccccc12)CCS3
InChIInChI=1S/C24H17N5O3S/c25-12-16-19(26)32-20-18(21(30)28-10-11-33-23(28)27-20)24(16)15-8-4-5-9-17(15)29(22(24)31)13-14-6-2-1-3-7-14/h1-9H,10-11,13,26H2
InChIKeyXZILZAKTYFQFNN-UHFFFAOYSA-N
XLogP2.27
TPSA114.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 12-amino-1'-benzyl-2',8-dioxospiro[13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-10,3'-indole]-11-carbonitrile with MolForge

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Related Compounds

12-amino-1'-[(4-chlorophenyl)methyl]-2',8-dioxospiro[13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-10,3'-indole]-11-carbonitrile
CID 122371360
6-amino-1'-benzyl-3-ethyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 2961924
12-amino-1'-methyl-5'-nitro-2',8-dioxospiro[13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-10,3'-indole]-11-carbonitrile
CID 122371369
6-amino-1'-benzyl-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 3154828
(4S)-6-amino-1'-[(4-fluorophenyl)methyl]-2'-oxo-3-phenylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 1402881
6-amino-3-methyl-1'-[(3-methylphenyl)methyl]-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 23475422
(5S)-7-amino-1'-[(4-fluorophenyl)methyl]-2,2',4-trioxospiro[1H-pyrano[2,3-d]pyrimidine-5,3'-indole]-6-carbonitrile
CID 95862714
6-amino-1'-[(4-methylphenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 3926707
6-amino-1'-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 3480129
(4S)-6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 1392360
(4R)-2-amino-1'-benzyl-2'-oxo-8-[(E)-3-phenylprop-2-enyl]spiro[chromene-4,3'-indole]-3-carbonitrile
CID 139046861
2'-amino-1-[(4-fluorophenyl)methyl]-6'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]quinoline]-3'-carbonitrile
CID 5299133

Frequently Asked Questions

What is the IUPAC name of 12-amino-1'-benzyl-2',8-dioxospiro[13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-10,3'-indole]-11-carbonitrile?
The IUPAC name of 12-amino-1'-benzyl-2',8-dioxospiro[13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-10,3'-indole]-11-carbonitrile (CID 122371363) is 12-amino-1'-benzyl-2',8-dioxospiro[13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-10,3'-indole]-11-carbonitrile.
What is the SMILES notation for 12-amino-1'-benzyl-2',8-dioxospiro[13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-10,3'-indole]-11-carbonitrile?
The canonical SMILES for 12-amino-1'-benzyl-2',8-dioxospiro[13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-10,3'-indole]-11-carbonitrile is N#CC1=C(N)Oc2nc3n(c(=O)c2C12C(=O)N(Cc1ccccc1)c1ccccc12)CCS3.
What is the InChIKey of 12-amino-1'-benzyl-2',8-dioxospiro[13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-10,3'-indole]-11-carbonitrile?
The InChIKey is XZILZAKTYFQFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N5O3S/c25-12-16-19(26)32-20-18(21(30)28-10-11-33-23(28)27-20)24(16)15-8-4-5-9-17(15)29(22(24)31)13-14-6-2-1-3-7-14/h1-9H,10-11,13,26H2.
What are the key properties of 12-amino-1'-benzyl-2',8-dioxospiro[13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-10,3'-indole]-11-carbonitrile?
12-amino-1'-benzyl-2',8-dioxospiro[13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-10,3'-indole]-11-carbonitrile has a molecular weight of 455.50 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-amino-1'-benzyl-2',8-dioxospiro[13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-10,3'-indole]-11-carbonitrile is sourced from PubChem (CID 122371363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).