4-(10-quinolin-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl)-1,4-thiazinane 1,1-dioxide

C21H18N6O2S — CID 135998707

IUPAC4-(10-quinolin-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl)-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(c2nc3c(-c4cnc5ccccc5c4)cnn3c3[nH]ccc23)CC1
InChIInChI=1S/C21H18N6O2S/c28-30(29)9-7-26(8-10-30)20-16-5-6-22-19(16)27-21(25-20)17(13-24-27)15-11-14-3-1-2-4-18(14)23-12-15/h1-6,11-13,22H,7-10H2
InChIKeyGQHILVULRVTMOW-UHFFFAOYSA-N
MW418.48 g/mol
LogP2.66
Rot. Bonds2

About 4-(10-quinolin-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl)-1,4-thiazinane 1,1-dioxide

4-(10-quinolin-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl)-1,4-thiazinane 1,1-dioxide (PubChem CID 135998707) has the molecular formula C21H18N6O2S and a molecular weight of 418.48 g/mol. Its IUPAC name is 4-(10-quinolin-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl)-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-(10-quinolin-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl)-1,4-thiazinane 1,1-dioxide
PubChem CID135998707
Molecular FormulaC21H18N6O2S
Molecular Weight418.48 g/mol
Exact Mass418.12
IUPAC Name4-(10-quinolin-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl)-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(c2nc3c(-c4cnc5ccccc5c4)cnn3c3[nH]ccc23)CC1
InChIInChI=1S/C21H18N6O2S/c28-30(29)9-7-26(8-10-30)20-16-5-6-22-19(16)27-21(25-20)17(13-24-27)15-11-14-3-1-2-4-18(14)23-12-15/h1-6,11-13,22H,7-10H2
InChIKeyGQHILVULRVTMOW-UHFFFAOYSA-N
XLogP2.66
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(10-quinolin-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl)-1,4-thiazinane 1,1-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(10-quinolin-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl)-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-(10-quinolin-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl)-1,4-thiazinane 1,1-dioxide (CID 135998707) is 4-(10-quinolin-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl)-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-(10-quinolin-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl)-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-(10-quinolin-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl)-1,4-thiazinane 1,1-dioxide is O=S1(=O)CCN(c2nc3c(-c4cnc5ccccc5c4)cnn3c3[nH]ccc23)CC1.
What is the InChIKey of 4-(10-quinolin-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl)-1,4-thiazinane 1,1-dioxide?
The InChIKey is GQHILVULRVTMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O2S/c28-30(29)9-7-26(8-10-30)20-16-5-6-22-19(16)27-21(25-20)17(13-24-27)15-11-14-3-1-2-4-18(14)23-12-15/h1-6,11-13,22H,7-10H2.
What are the key properties of 4-(10-quinolin-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl)-1,4-thiazinane 1,1-dioxide?
4-(10-quinolin-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl)-1,4-thiazinane 1,1-dioxide has a molecular weight of 418.48 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(10-quinolin-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl)-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 135998707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).