6-[9-[[2-[2-(dimethylamino)-1,3-benzoxazol-5-yl]-7-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-7-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-N,N-dimethyl-1,3-benzoxazol-2-amine

C42H40F2N8O2 — CID 139316593

IUPAC6-[9-[[2-[2-(dimethylamino)-1,3-benzoxazol-5-yl]-7-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-7-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-N,N-dimethyl-1,3-benzoxazol-2-amine
SMILESCN(C)c1nc2cc(N3CCc4c(c5ccc(F)cc5n4Cc4cc(F)cc5c4c4c(n5C)CCN(c5ccc6nc(N(C)C)oc6c5)C4)C3)ccc2o1
InChIInChI=1S/C42H40F2N8O2/c1-47(2)41-45-32-10-7-28(20-39(32)54-41)51-14-12-34-31(23-51)40-24(16-26(44)18-37(40)49(34)5)21-52-35-13-15-50(22-30(35)29-9-6-25(43)17-36(29)52)27-8-11-38-33(19-27)46-42(53-38)48(3)4/h6-11,16-20H,12-15,21-23H2,1-5H3
InChIKeyKBGACZIBTUHOBM-UHFFFAOYSA-N
MW726.83 g/mol
LogP8.00
Rot. Bonds6

About 6-[9-[[2-[2-(dimethylamino)-1,3-benzoxazol-5-yl]-7-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-7-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-N,N-dimethyl-1,3-benzoxazol-2-amine

6-[9-[[2-[2-(dimethylamino)-1,3-benzoxazol-5-yl]-7-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-7-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-N,N-dimethyl-1,3-benzoxazol-2-amine (PubChem CID 139316593) has the molecular formula C42H40F2N8O2 and a molecular weight of 726.83 g/mol. Its IUPAC name is 6-[9-[[2-[2-(dimethylamino)-1,3-benzoxazol-5-yl]-7-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-7-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-N,N-dimethyl-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name6-[9-[[2-[2-(dimethylamino)-1,3-benzoxazol-5-yl]-7-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-7-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-N,N-dimethyl-1,3-benzoxazol-2-amine
PubChem CID139316593
Molecular FormulaC42H40F2N8O2
Molecular Weight726.83 g/mol
Exact Mass726.32
IUPAC Name6-[9-[[2-[2-(dimethylamino)-1,3-benzoxazol-5-yl]-7-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-7-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-N,N-dimethyl-1,3-benzoxazol-2-amine
SMILESCN(C)c1nc2cc(N3CCc4c(c5ccc(F)cc5n4Cc4cc(F)cc5c4c4c(n5C)CCN(c5ccc6nc(N(C)C)oc6c5)C4)C3)ccc2o1
InChIInChI=1S/C42H40F2N8O2/c1-47(2)41-45-32-10-7-28(20-39(32)54-41)51-14-12-34-31(23-51)40-24(16-26(44)18-37(40)49(34)5)21-52-35-13-15-50(22-30(35)29-9-6-25(43)17-36(29)52)27-8-11-38-33(19-27)46-42(53-38)48(3)4/h6-11,16-20H,12-15,21-23H2,1-5H3
InChIKeyKBGACZIBTUHOBM-UHFFFAOYSA-N
XLogP8.00
TPSA74.88 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.83
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 6-[9-[[2-[2-(dimethylamino)-1,3-benzoxazol-5-yl]-7-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-7-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-N,N-dimethyl-1,3-benzoxazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[9-[[2-[2-(dimethylamino)-1,3-benzoxazol-5-yl]-7-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-7-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-N,N-dimethyl-1,3-benzoxazol-2-amine?
The IUPAC name of 6-[9-[[2-[2-(dimethylamino)-1,3-benzoxazol-5-yl]-7-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-7-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-N,N-dimethyl-1,3-benzoxazol-2-amine (CID 139316593) is 6-[9-[[2-[2-(dimethylamino)-1,3-benzoxazol-5-yl]-7-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-7-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-N,N-dimethyl-1,3-benzoxazol-2-amine.
What is the SMILES notation for 6-[9-[[2-[2-(dimethylamino)-1,3-benzoxazol-5-yl]-7-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-7-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-N,N-dimethyl-1,3-benzoxazol-2-amine?
The canonical SMILES for 6-[9-[[2-[2-(dimethylamino)-1,3-benzoxazol-5-yl]-7-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-7-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-N,N-dimethyl-1,3-benzoxazol-2-amine is CN(C)c1nc2cc(N3CCc4c(c5ccc(F)cc5n4Cc4cc(F)cc5c4c4c(n5C)CCN(c5ccc6nc(N(C)C)oc6c5)C4)C3)ccc2o1.
What is the InChIKey of 6-[9-[[2-[2-(dimethylamino)-1,3-benzoxazol-5-yl]-7-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-7-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-N,N-dimethyl-1,3-benzoxazol-2-amine?
The InChIKey is KBGACZIBTUHOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40F2N8O2/c1-47(2)41-45-32-10-7-28(20-39(32)54-41)51-14-12-34-31(23-51)40-24(16-26(44)18-37(40)49(34)5)21-52-35-13-15-50(22-30(35)29-9-6-25(43)17-36(29)52)27-8-11-38-33(19-27)46-42(53-38)48(3)4/h6-11,16-20H,12-15,21-23H2,1-5H3.
What are the key properties of 6-[9-[[2-[2-(dimethylamino)-1,3-benzoxazol-5-yl]-7-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-7-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-N,N-dimethyl-1,3-benzoxazol-2-amine?
6-[9-[[2-[2-(dimethylamino)-1,3-benzoxazol-5-yl]-7-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-7-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-N,N-dimethyl-1,3-benzoxazol-2-amine has a molecular weight of 726.83 g/mol, XLogP of 8.00, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[9-[[2-[2-(dimethylamino)-1,3-benzoxazol-5-yl]-7-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-7-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-N,N-dimethyl-1,3-benzoxazol-2-amine is sourced from PubChem (CID 139316593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).