8-(1H-indol-6-yl)-11-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one

C26H22N8O2 — CID 90408456

IUPAC8-(1H-indol-6-yl)-11-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
SMILESCN1CC(CNc2ncc3c4[nH]ncc4c(=O)n(-c4ccc5cc[nH]c5c4)c3n2)Oc2ccccc21
InChIInChI=1S/C26H22N8O2/c1-33-14-17(36-22-5-3-2-4-21(22)33)11-28-26-29-12-18-23-19(13-30-32-23)25(35)34(24(18)31-26)16-7-6-15-8-9-27-20(15)10-16/h2-10,12-13,17,27H,11,14H2,1H3,(H,30,32)(H,28,29,31)
InChIKeyVZSXBSNJJUQJPS-UHFFFAOYSA-N
MW478.52 g/mol
LogP3.45
Rot. Bonds4

About 8-(1H-indol-6-yl)-11-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one

8-(1H-indol-6-yl)-11-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (PubChem CID 90408456) has the molecular formula C26H22N8O2 and a molecular weight of 478.52 g/mol. Its IUPAC name is 8-(1H-indol-6-yl)-11-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one.

Molecular Properties

Compound Name8-(1H-indol-6-yl)-11-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
PubChem CID90408456
Molecular FormulaC26H22N8O2
Molecular Weight478.52 g/mol
Exact Mass478.19
IUPAC Name8-(1H-indol-6-yl)-11-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
SMILESCN1CC(CNc2ncc3c4[nH]ncc4c(=O)n(-c4ccc5cc[nH]c5c4)c3n2)Oc2ccccc21
InChIInChI=1S/C26H22N8O2/c1-33-14-17(36-22-5-3-2-4-21(22)33)11-28-26-29-12-18-23-19(13-30-32-23)25(35)34(24(18)31-26)16-7-6-15-8-9-27-20(15)10-16/h2-10,12-13,17,27H,11,14H2,1H3,(H,30,32)(H,28,29,31)
InChIKeyVZSXBSNJJUQJPS-UHFFFAOYSA-N
XLogP3.45
TPSA116.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 8-(1H-indol-6-yl)-11-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-(1H-indol-6-yl)-11-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The IUPAC name of 8-(1H-indol-6-yl)-11-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (CID 90408456) is 8-(1H-indol-6-yl)-11-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one.
What is the SMILES notation for 8-(1H-indol-6-yl)-11-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The canonical SMILES for 8-(1H-indol-6-yl)-11-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one is CN1CC(CNc2ncc3c4[nH]ncc4c(=O)n(-c4ccc5cc[nH]c5c4)c3n2)Oc2ccccc21.
What is the InChIKey of 8-(1H-indol-6-yl)-11-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The InChIKey is VZSXBSNJJUQJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N8O2/c1-33-14-17(36-22-5-3-2-4-21(22)33)11-28-26-29-12-18-23-19(13-30-32-23)25(35)34(24(18)31-26)16-7-6-15-8-9-27-20(15)10-16/h2-10,12-13,17,27H,11,14H2,1H3,(H,30,32)(H,28,29,31).
What are the key properties of 8-(1H-indol-6-yl)-11-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
8-(1H-indol-6-yl)-11-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one has a molecular weight of 478.52 g/mol, XLogP of 3.45, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1H-indol-6-yl)-11-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one is sourced from PubChem (CID 90408456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).