7-(4-methyl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaen-14-yl)-2-propan-2-yl-1,5-dihydroisochromeno[3,4-e]benzimidazole

C31H24N4OS — CID 67684496

IUPAC7-(4-methyl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaen-14-yl)-2-propan-2-yl-1,5-dihydroisochromeno[3,4-e]benzimidazole
SMILESCc1nc2c3ccsc3c3cc(-c4ccc5c(c4)COc4c-5ccc5[nH]c(C(C)C)nc45)ccc3c2[nH]1
InChIInChI=1S/C31H24N4OS/c1-15(2)31-34-25-9-8-22-20-6-4-17(12-19(20)14-36-29(22)28(25)35-31)18-5-7-21-24(13-18)30-23(10-11-37-30)27-26(21)32-16(3)33-27/h4-13,15H,14H2,1-3H3,(H,32,33)(H,34,35)
InChIKeyBMNDVLKUHMECDY-UHFFFAOYSA-N
MW500.63 g/mol
LogP8.47
Rot. Bonds2

About 7-(4-methyl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaen-14-yl)-2-propan-2-yl-1,5-dihydroisochromeno[3,4-e]benzimidazole

7-(4-methyl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaen-14-yl)-2-propan-2-yl-1,5-dihydroisochromeno[3,4-e]benzimidazole (PubChem CID 67684496) has the molecular formula C31H24N4OS and a molecular weight of 500.63 g/mol. Its IUPAC name is 7-(4-methyl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaen-14-yl)-2-propan-2-yl-1,5-dihydroisochromeno[3,4-e]benzimidazole.

Molecular Properties

Compound Name7-(4-methyl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaen-14-yl)-2-propan-2-yl-1,5-dihydroisochromeno[3,4-e]benzimidazole
PubChem CID67684496
Molecular FormulaC31H24N4OS
Molecular Weight500.63 g/mol
Exact Mass500.17
IUPAC Name7-(4-methyl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaen-14-yl)-2-propan-2-yl-1,5-dihydroisochromeno[3,4-e]benzimidazole
SMILESCc1nc2c3ccsc3c3cc(-c4ccc5c(c4)COc4c-5ccc5[nH]c(C(C)C)nc45)ccc3c2[nH]1
InChIInChI=1S/C31H24N4OS/c1-15(2)31-34-25-9-8-22-20-6-4-17(12-19(20)14-36-29(22)28(25)35-31)18-5-7-21-24(13-18)30-23(10-11-37-30)27-26(21)32-16(3)33-27/h4-13,15H,14H2,1-3H3,(H,32,33)(H,34,35)
InChIKeyBMNDVLKUHMECDY-UHFFFAOYSA-N
XLogP8.47
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.63
LogP ≤ 58.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7-(4-methyl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaen-14-yl)-2-propan-2-yl-1,5-dihydroisochromeno[3,4-e]benzimidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(4-methyl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaen-14-yl)-2-propan-2-yl-1,5-dihydroisochromeno[3,4-e]benzimidazole?
The IUPAC name of 7-(4-methyl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaen-14-yl)-2-propan-2-yl-1,5-dihydroisochromeno[3,4-e]benzimidazole (CID 67684496) is 7-(4-methyl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaen-14-yl)-2-propan-2-yl-1,5-dihydroisochromeno[3,4-e]benzimidazole.
What is the SMILES notation for 7-(4-methyl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaen-14-yl)-2-propan-2-yl-1,5-dihydroisochromeno[3,4-e]benzimidazole?
The canonical SMILES for 7-(4-methyl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaen-14-yl)-2-propan-2-yl-1,5-dihydroisochromeno[3,4-e]benzimidazole is Cc1nc2c3ccsc3c3cc(-c4ccc5c(c4)COc4c-5ccc5[nH]c(C(C)C)nc45)ccc3c2[nH]1.
What is the InChIKey of 7-(4-methyl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaen-14-yl)-2-propan-2-yl-1,5-dihydroisochromeno[3,4-e]benzimidazole?
The InChIKey is BMNDVLKUHMECDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N4OS/c1-15(2)31-34-25-9-8-22-20-6-4-17(12-19(20)14-36-29(22)28(25)35-31)18-5-7-21-24(13-18)30-23(10-11-37-30)27-26(21)32-16(3)33-27/h4-13,15H,14H2,1-3H3,(H,32,33)(H,34,35).
What are the key properties of 7-(4-methyl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaen-14-yl)-2-propan-2-yl-1,5-dihydroisochromeno[3,4-e]benzimidazole?
7-(4-methyl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaen-14-yl)-2-propan-2-yl-1,5-dihydroisochromeno[3,4-e]benzimidazole has a molecular weight of 500.63 g/mol, XLogP of 8.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methyl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaen-14-yl)-2-propan-2-yl-1,5-dihydroisochromeno[3,4-e]benzimidazole is sourced from PubChem (CID 67684496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).