2-[4-[[4-[4-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoyl]piperazin-1-yl]piperidin-1-yl]methyl]-3-(trifluoromethyl)anilino]-10-fluoro-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one

C44H47BF6N10O2 — CID 140698647

IUPAC2-[4-[[4-[4-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoyl]piperazin-1-yl]piperidin-1-yl]methyl]-3-(trifluoromethyl)anilino]-10-fluoro-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCc1cc(C)n2c1C=C1C=CC(CCC(=O)N3CCN(C4CCN(Cc5ccc(Nc6ncc7c(n6)N(C)c6c(F)cccc6C(=O)N7C)cc5C(F)(F)F)CC4)CC3)=[N+]1[B-]2(F)F
InChIInChI=1S/C44H47BF6N10O2/c1-27-22-28(2)60-37(27)24-33-11-10-32(61(33)45(60,50)51)12-13-39(62)59-20-18-58(19-21-59)31-14-16-57(17-15-31)26-29-8-9-30(23-35(29)44(47,48)49)53-43-52-25-38-41(54-43)56(4)40-34(42(63)55(38)3)6-5-7-36(40)46/h5-11,22-25,31H,12-21,26H2,1-4H3,(H,52,53,54)
InChIKeyFCFTVSBWKLRYFL-UHFFFAOYSA-N
MW872.73 g/mol
LogP7.34
Rot. Bonds8

About 2-[4-[[4-[4-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoyl]piperazin-1-yl]piperidin-1-yl]methyl]-3-(trifluoromethyl)anilino]-10-fluoro-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one

2-[4-[[4-[4-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoyl]piperazin-1-yl]piperidin-1-yl]methyl]-3-(trifluoromethyl)anilino]-10-fluoro-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 140698647) has the molecular formula C44H47BF6N10O2 and a molecular weight of 872.73 g/mol. Its IUPAC name is 2-[4-[[4-[4-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoyl]piperazin-1-yl]piperidin-1-yl]methyl]-3-(trifluoromethyl)anilino]-10-fluoro-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name2-[4-[[4-[4-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoyl]piperazin-1-yl]piperidin-1-yl]methyl]-3-(trifluoromethyl)anilino]-10-fluoro-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
PubChem CID140698647
Molecular FormulaC44H47BF6N10O2
Molecular Weight872.73 g/mol
Exact Mass872.39
IUPAC Name2-[4-[[4-[4-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoyl]piperazin-1-yl]piperidin-1-yl]methyl]-3-(trifluoromethyl)anilino]-10-fluoro-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCc1cc(C)n2c1C=C1C=CC(CCC(=O)N3CCN(C4CCN(Cc5ccc(Nc6ncc7c(n6)N(C)c6c(F)cccc6C(=O)N7C)cc5C(F)(F)F)CC4)CC3)=[N+]1[B-]2(F)F
InChIInChI=1S/C44H47BF6N10O2/c1-27-22-28(2)60-37(27)24-33-11-10-32(61(33)45(60,50)51)12-13-39(62)59-20-18-58(19-21-59)31-14-16-57(17-15-31)26-29-8-9-30(23-35(29)44(47,48)49)53-43-52-25-38-41(54-43)56(4)40-34(42(63)55(38)3)6-5-7-36(40)46/h5-11,22-25,31H,12-21,26H2,1-4H3,(H,52,53,54)
InChIKeyFCFTVSBWKLRYFL-UHFFFAOYSA-N
XLogP7.34
TPSA96.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.73
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[4-[[4-[4-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoyl]piperazin-1-yl]piperidin-1-yl]methyl]-3-(trifluoromethyl)anilino]-10-fluoro-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[4-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoyl]piperazin-1-yl]piperidin-1-yl]methyl]-3-(trifluoromethyl)anilino]-10-fluoro-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The IUPAC name of 2-[4-[[4-[4-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoyl]piperazin-1-yl]piperidin-1-yl]methyl]-3-(trifluoromethyl)anilino]-10-fluoro-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 140698647) is 2-[4-[[4-[4-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoyl]piperazin-1-yl]piperidin-1-yl]methyl]-3-(trifluoromethyl)anilino]-10-fluoro-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 2-[4-[[4-[4-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoyl]piperazin-1-yl]piperidin-1-yl]methyl]-3-(trifluoromethyl)anilino]-10-fluoro-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 2-[4-[[4-[4-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoyl]piperazin-1-yl]piperidin-1-yl]methyl]-3-(trifluoromethyl)anilino]-10-fluoro-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is Cc1cc(C)n2c1C=C1C=CC(CCC(=O)N3CCN(C4CCN(Cc5ccc(Nc6ncc7c(n6)N(C)c6c(F)cccc6C(=O)N7C)cc5C(F)(F)F)CC4)CC3)=[N+]1[B-]2(F)F.
What is the InChIKey of 2-[4-[[4-[4-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoyl]piperazin-1-yl]piperidin-1-yl]methyl]-3-(trifluoromethyl)anilino]-10-fluoro-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The InChIKey is FCFTVSBWKLRYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47BF6N10O2/c1-27-22-28(2)60-37(27)24-33-11-10-32(61(33)45(60,50)51)12-13-39(62)59-20-18-58(19-21-59)31-14-16-57(17-15-31)26-29-8-9-30(23-35(29)44(47,48)49)53-43-52-25-38-41(54-43)56(4)40-34(42(63)55(38)3)6-5-7-36(40)46/h5-11,22-25,31H,12-21,26H2,1-4H3,(H,52,53,54).
What are the key properties of 2-[4-[[4-[4-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoyl]piperazin-1-yl]piperidin-1-yl]methyl]-3-(trifluoromethyl)anilino]-10-fluoro-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
2-[4-[[4-[4-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoyl]piperazin-1-yl]piperidin-1-yl]methyl]-3-(trifluoromethyl)anilino]-10-fluoro-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 872.73 g/mol, XLogP of 7.34, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[4-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoyl]piperazin-1-yl]piperidin-1-yl]methyl]-3-(trifluoromethyl)anilino]-10-fluoro-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 140698647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).