11-[[(2S)-6-amino-2,3-dihydro-1,4-benzodioxin-2-yl]methyl-methylamino]-8-(2,3-difluorophenyl)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one

C24H19F2N7O3 — CID 90408467

IUPAC11-[[(2S)-6-amino-2,3-dihydro-1,4-benzodioxin-2-yl]methyl-methylamino]-8-(2,3-difluorophenyl)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
SMILESCN(C[C@H]1COc2cc(N)ccc2O1)c1ncc2c3[nH]ncc3c(=O)n(-c3cccc(F)c3F)c2n1
InChIInChI=1S/C24H19F2N7O3/c1-32(10-13-11-35-19-7-12(27)5-6-18(19)36-13)24-28-8-14-21-15(9-29-31-21)23(34)33(22(14)30-24)17-4-2-3-16(25)20(17)26/h2-9,13H,10-11,27H2,1H3,(H,29,31)/t13-/m0/s1
InChIKeySWXPZNXFEYBWIN-ZDUSSCGKSA-N
MW491.46 g/mol
LogP2.79
Rot. Bonds4

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

11-[[(2S)-6-amino-2,3-dihydro-1,4-benzodioxin-2-yl]methyl-methylamino]-8-(2,3-difluorophenyl)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (PubChem CID 90408467) has the molecular formula C24H19F2N7O3 and a molecular weight of 491.46 g/mol. Its IUPAC name is 11-[[(2S)-6-amino-2,3-dihydro-1,4-benzodioxin-2-yl]methyl-methylamino]-8-(2,3-difluorophenyl)-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 Name11-[[(2S)-6-amino-2,3-dihydro-1,4-benzodioxin-2-yl]methyl-methylamino]-8-(2,3-difluorophenyl)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
PubChem CID90408467
Molecular FormulaC24H19F2N7O3
Molecular Weight491.46 g/mol
Exact Mass491.15
IUPAC Name11-[[(2S)-6-amino-2,3-dihydro-1,4-benzodioxin-2-yl]methyl-methylamino]-8-(2,3-difluorophenyl)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
SMILESCN(C[C@H]1COc2cc(N)ccc2O1)c1ncc2c3[nH]ncc3c(=O)n(-c3cccc(F)c3F)c2n1
InChIInChI=1S/C24H19F2N7O3/c1-32(10-13-11-35-19-7-12(27)5-6-18(19)36-13)24-28-8-14-21-15(9-29-31-21)23(34)33(22(14)30-24)17-4-2-3-16(25)20(17)26/h2-9,13H,10-11,27H2,1H3,(H,29,31)/t13-/m0/s1
InChIKeySWXPZNXFEYBWIN-ZDUSSCGKSA-N
XLogP2.79
TPSA124.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.46
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 11-[[(2S)-6-amino-2,3-dihydro-1,4-benzodioxin-2-yl]methyl-methylamino]-8-(2,3-difluorophenyl)-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 11-[[(2S)-6-amino-2,3-dihydro-1,4-benzodioxin-2-yl]methyl-methylamino]-8-(2,3-difluorophenyl)-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 11-[[(2S)-6-amino-2,3-dihydro-1,4-benzodioxin-2-yl]methyl-methylamino]-8-(2,3-difluorophenyl)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (CID 90408467) is 11-[[(2S)-6-amino-2,3-dihydro-1,4-benzodioxin-2-yl]methyl-methylamino]-8-(2,3-difluorophenyl)-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 11-[[(2S)-6-amino-2,3-dihydro-1,4-benzodioxin-2-yl]methyl-methylamino]-8-(2,3-difluorophenyl)-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 11-[[(2S)-6-amino-2,3-dihydro-1,4-benzodioxin-2-yl]methyl-methylamino]-8-(2,3-difluorophenyl)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one is CN(C[C@H]1COc2cc(N)ccc2O1)c1ncc2c3[nH]ncc3c(=O)n(-c3cccc(F)c3F)c2n1.
What is the InChIKey of 11-[[(2S)-6-amino-2,3-dihydro-1,4-benzodioxin-2-yl]methyl-methylamino]-8-(2,3-difluorophenyl)-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 SWXPZNXFEYBWIN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H19F2N7O3/c1-32(10-13-11-35-19-7-12(27)5-6-18(19)36-13)24-28-8-14-21-15(9-29-31-21)23(34)33(22(14)30-24)17-4-2-3-16(25)20(17)26/h2-9,13H,10-11,27H2,1H3,(H,29,31)/t13-/m0/s1.
What are the key properties of 11-[[(2S)-6-amino-2,3-dihydro-1,4-benzodioxin-2-yl]methyl-methylamino]-8-(2,3-difluorophenyl)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
11-[[(2S)-6-amino-2,3-dihydro-1,4-benzodioxin-2-yl]methyl-methylamino]-8-(2,3-difluorophenyl)-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 491.46 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[[(2S)-6-amino-2,3-dihydro-1,4-benzodioxin-2-yl]methyl-methylamino]-8-(2,3-difluorophenyl)-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 90408467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).