6-(1,3-benzothiazol-2-yl)-3-(3-methyl-2-pyrrolidin-2-yl-4,5-dihydro-3H-azepin-6-yl)-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine

C40H39N7OS — CID 123511636

About 6-(1,3-benzothiazol-2-yl)-3-(3-methyl-2-pyrrolidin-2-yl-4,5-dihydro-3H-azepin-6-yl)-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine

6-(1,3-benzothiazol-2-yl)-3-(3-methyl-2-pyrrolidin-2-yl-4,5-dihydro-3H-azepin-6-yl)-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine (PubChem CID 123511636) has the molecular formula C40H39N7OS and a molecular weight of 665.87 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-2-yl)-3-(3-methyl-2-pyrrolidin-2-yl-4,5-dihydro-3H-azepin-6-yl)-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: 6-(1,3-benzothiazol-2-yl)-3-(3-methyl-2-pyrrolidin-2-yl-4,5-dihydro-3H-azepin-6-yl)-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine
• PubChem CID: 123511636
• Molecular Formula: C40H39N7OS
• Molecular Weight: 665.87 g/mol
• Exact Mass: 665.29
• IUPAC Name: 6-(1,3-benzothiazol-2-yl)-3-(3-methyl-2-pyrrolidin-2-yl-4,5-dihydro-3H-azepin-6-yl)-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine
• SMILES: CC1CCC(c2ccc3c(c2)OC(c2nc4ccccc4s2)n2c-3cc3cc(-c4cnc(C5CCCN5)[nH]4)ccc32)=CN=C1C1CCCN1
• InChI: InChI=1S/C40H39N7OS/c1-23-10-11-26(21-43-37(23)30-7-4-16-41-30)24-12-14-28-34-19-27-18-25(32-22-44-38(45-32)31-8-5-17-42-31)13-15-33(27)47(34)40(48-35(28)20-24)39-46-29-6-2-3-9-36(29)49-39/h2-3,6,9,12-15,18-23,30-31,40-42H,4-5,7-8,10-11,16-17H2,1H3,(H,44,45)
• InChIKey: OVAHSDJRSKBIMM-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 92.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.87
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-2-yl)-3-(3-methyl-2-pyrrolidin-2-yl-4,5-dihydro-3H-azepin-6-yl)-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine?

The IUPAC name of 6-(1,3-benzothiazol-2-yl)-3-(3-methyl-2-pyrrolidin-2-yl-4,5-dihydro-3H-azepin-6-yl)-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine (CID 123511636) is 6-(1,3-benzothiazol-2-yl)-3-(3-methyl-2-pyrrolidin-2-yl-4,5-dihydro-3H-azepin-6-yl)-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine.

What is the SMILES notation for 6-(1,3-benzothiazol-2-yl)-3-(3-methyl-2-pyrrolidin-2-yl-4,5-dihydro-3H-azepin-6-yl)-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine?

The canonical SMILES for 6-(1,3-benzothiazol-2-yl)-3-(3-methyl-2-pyrrolidin-2-yl-4,5-dihydro-3H-azepin-6-yl)-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine is CC1CCC(c2ccc3c(c2)OC(c2nc4ccccc4s2)n2c-3cc3cc(-c4cnc(C5CCCN5)[nH]4)ccc32)=CN=C1C1CCCN1.

What is the InChIKey of 6-(1,3-benzothiazol-2-yl)-3-(3-methyl-2-pyrrolidin-2-yl-4,5-dihydro-3H-azepin-6-yl)-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine?

The InChIKey is OVAHSDJRSKBIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39N7OS/c1-23-10-11-26(21-43-37(23)30-7-4-16-41-30)24-12-14-28-34-19-27-18-25(32-22-44-38(45-32)31-8-5-17-42-31)13-15-33(27)47(34)40(48-35(28)20-24)39-46-29-6-2-3-9-36(29)49-39/h2-3,6,9,12-15,18-23,30-31,40-42H,4-5,7-8,10-11,16-17H2,1H3,(H,44,45).

What are the key properties of 6-(1,3-benzothiazol-2-yl)-3-(3-methyl-2-pyrrolidin-2-yl-4,5-dihydro-3H-azepin-6-yl)-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine?

6-(1,3-benzothiazol-2-yl)-3-(3-methyl-2-pyrrolidin-2-yl-4,5-dihydro-3H-azepin-6-yl)-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine has a molecular weight of 665.87 g/mol, XLogP of 8.64, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1,3-benzothiazol-2-yl)-3-(3-methyl-2-pyrrolidin-2-yl-4,5-dihydro-3H-azepin-6-yl)-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine is sourced from PubChem (CID 123511636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).