6-[8-[[2-[2-(dimethylamino)-1,3-benzoxazol-5-yl]-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-N,N-dimethyl-1,3-benzoxazol-2-amine

C41H38F2N8O2 — CID 139316732

IUPAC6-[8-[[2-[2-(dimethylamino)-1,3-benzoxazol-5-yl]-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-N,N-dimethyl-1,3-benzoxazol-2-amine
SMILESCN(C)c1nc2cc(N3CCc4c(c5cc(F)ccc5n4Cc4cc5c6c([nH]c5cc4F)CCN(c4ccc5nc(N(C)C)oc5c4)C6)C3)ccc2o1
InChIInChI=1S/C41H38F2N8O2/c1-47(2)40-45-33-8-6-26(18-39(33)53-40)49-13-11-32-29(21-49)27-15-23(31(43)19-34(27)44-32)20-51-36-9-5-24(42)16-28(36)30-22-50(14-12-37(30)51)25-7-10-38-35(17-25)46-41(52-38)48(3)4/h5-10,15-19,44H,11-14,20-22H2,1-4H3
InChIKeyPSYNFTCTFZNWTA-UHFFFAOYSA-N
MW712.81 g/mol
LogP7.99
Rot. Bonds6

About 6-[8-[[2-[2-(dimethylamino)-1,3-benzoxazol-5-yl]-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-N,N-dimethyl-1,3-benzoxazol-2-amine

6-[8-[[2-[2-(dimethylamino)-1,3-benzoxazol-5-yl]-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-N,N-dimethyl-1,3-benzoxazol-2-amine (PubChem CID 139316732) has the molecular formula C41H38F2N8O2 and a molecular weight of 712.81 g/mol. Its IUPAC name is 6-[8-[[2-[2-(dimethylamino)-1,3-benzoxazol-5-yl]-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-N,N-dimethyl-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name6-[8-[[2-[2-(dimethylamino)-1,3-benzoxazol-5-yl]-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-N,N-dimethyl-1,3-benzoxazol-2-amine
PubChem CID139316732
Molecular FormulaC41H38F2N8O2
Molecular Weight712.81 g/mol
Exact Mass712.31
IUPAC Name6-[8-[[2-[2-(dimethylamino)-1,3-benzoxazol-5-yl]-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-N,N-dimethyl-1,3-benzoxazol-2-amine
SMILESCN(C)c1nc2cc(N3CCc4c(c5cc(F)ccc5n4Cc4cc5c6c([nH]c5cc4F)CCN(c4ccc5nc(N(C)C)oc5c4)C6)C3)ccc2o1
InChIInChI=1S/C41H38F2N8O2/c1-47(2)40-45-33-8-6-26(18-39(33)53-40)49-13-11-32-29(21-49)27-15-23(31(43)19-34(27)44-32)20-51-36-9-5-24(42)16-28(36)30-22-50(14-12-37(30)51)25-7-10-38-35(17-25)46-41(52-38)48(3)4/h5-10,15-19,44H,11-14,20-22H2,1-4H3
InChIKeyPSYNFTCTFZNWTA-UHFFFAOYSA-N
XLogP7.99
TPSA85.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.81
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-[8-[[2-[2-(dimethylamino)-1,3-benzoxazol-5-yl]-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-7-fluoro-1,3,4,5-tetrahydropyrido[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-[8-[[2-[2-(dimethylamino)-1,3-benzoxazol-5-yl]-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-N,N-dimethyl-1,3-benzoxazol-2-amine?
The IUPAC name of 6-[8-[[2-[2-(dimethylamino)-1,3-benzoxazol-5-yl]-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-N,N-dimethyl-1,3-benzoxazol-2-amine (CID 139316732) is 6-[8-[[2-[2-(dimethylamino)-1,3-benzoxazol-5-yl]-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-N,N-dimethyl-1,3-benzoxazol-2-amine.
What is the SMILES notation for 6-[8-[[2-[2-(dimethylamino)-1,3-benzoxazol-5-yl]-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-N,N-dimethyl-1,3-benzoxazol-2-amine?
The canonical SMILES for 6-[8-[[2-[2-(dimethylamino)-1,3-benzoxazol-5-yl]-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-N,N-dimethyl-1,3-benzoxazol-2-amine is CN(C)c1nc2cc(N3CCc4c(c5cc(F)ccc5n4Cc4cc5c6c([nH]c5cc4F)CCN(c4ccc5nc(N(C)C)oc5c4)C6)C3)ccc2o1.
What is the InChIKey of 6-[8-[[2-[2-(dimethylamino)-1,3-benzoxazol-5-yl]-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-N,N-dimethyl-1,3-benzoxazol-2-amine?
The InChIKey is PSYNFTCTFZNWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38F2N8O2/c1-47(2)40-45-33-8-6-26(18-39(33)53-40)49-13-11-32-29(21-49)27-15-23(31(43)19-34(27)44-32)20-51-36-9-5-24(42)16-28(36)30-22-50(14-12-37(30)51)25-7-10-38-35(17-25)46-41(52-38)48(3)4/h5-10,15-19,44H,11-14,20-22H2,1-4H3.
What are the key properties of 6-[8-[[2-[2-(dimethylamino)-1,3-benzoxazol-5-yl]-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-N,N-dimethyl-1,3-benzoxazol-2-amine?
6-[8-[[2-[2-(dimethylamino)-1,3-benzoxazol-5-yl]-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-N,N-dimethyl-1,3-benzoxazol-2-amine has a molecular weight of 712.81 g/mol, XLogP of 7.99, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[8-[[2-[2-(dimethylamino)-1,3-benzoxazol-5-yl]-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-N,N-dimethyl-1,3-benzoxazol-2-amine is sourced from PubChem (CID 139316732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).