2-[4-[[4-[4-[3-[(5Z)-1-difluoroboranyl-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]pyrrol-1-ium-2-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

C44H48BF6N10O2+ — CID 90431729

IUPAC2-[4-[[4-[4-[3-[(5Z)-1-difluoroboranyl-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]pyrrol-1-ium-2-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)c(/C=C2/C=CC(CCC(=O)N3CCN(C4CCN(Cc5ccc(Nc6ncc7c(n6)N(C)c6c(F)cccc6C(=O)N7C)cc5C(F)(F)F)CC4)CC3)=[N+]2B(F)F)[nH]1
InChIInChI=1S/C44H47BF6N10O2/c1-27-22-28(2)53-37(27)24-33-11-10-32(61(33)45(50)51)12-13-39(62)60-20-18-59(19-21-60)31-14-16-58(17-15-31)26-29-8-9-30(23-35(29)44(47,48)49)54-43-52-25-38-41(55-43)57(4)40-34(42(63)56(38)3)6-5-7-36(40)46/h5-11,22-25,31H,12-21,26H2,1-4H3,(H,52,54,55)/p+1
InChIKeyKKTYLXNJUQPEQY-UHFFFAOYSA-O
MW873.74 g/mol
LogP7.56
Rot. Bonds10

About 2-[4-[[4-[4-[3-[(5Z)-1-difluoroboranyl-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]pyrrol-1-ium-2-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-[(5Z)-1-difluoroboranyl-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]pyrrol-1-ium-2-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 90431729) has the molecular formula C44H48BF6N10O2+ and a molecular weight of 873.74 g/mol. Its IUPAC name is 2-[4-[[4-[4-[3-[(5Z)-1-difluoroboranyl-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]pyrrol-1-ium-2-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-[(5Z)-1-difluoroboranyl-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]pyrrol-1-ium-2-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 CID90431729
Molecular FormulaC44H48BF6N10O2+
Molecular Weight873.74 g/mol
Exact Mass873.40
IUPAC Name2-[4-[[4-[4-[3-[(5Z)-1-difluoroboranyl-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]pyrrol-1-ium-2-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)c(/C=C2/C=CC(CCC(=O)N3CCN(C4CCN(Cc5ccc(Nc6ncc7c(n6)N(C)c6c(F)cccc6C(=O)N7C)cc5C(F)(F)F)CC4)CC3)=[N+]2B(F)F)[nH]1
InChIInChI=1S/C44H47BF6N10O2/c1-27-22-28(2)53-37(27)24-33-11-10-32(61(33)45(50)51)12-13-39(62)60-20-18-59(19-21-60)31-14-16-58(17-15-31)26-29-8-9-30(23-35(29)44(47,48)49)54-43-52-25-38-41(55-43)57(4)40-34(42(63)56(38)3)6-5-7-36(40)46/h5-11,22-25,31H,12-21,26H2,1-4H3,(H,52,54,55)/p+1
InChIKeyKKTYLXNJUQPEQY-UHFFFAOYSA-O
XLogP7.56
TPSA106.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.74
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-[[4-[4-[3-[(5Z)-1-difluoroboranyl-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]pyrrol-1-ium-2-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-[(5Z)-1-difluoroboranyl-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]pyrrol-1-ium-2-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-[(5Z)-1-difluoroboranyl-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]pyrrol-1-ium-2-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 90431729) is 2-[4-[[4-[4-[3-[(5Z)-1-difluoroboranyl-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]pyrrol-1-ium-2-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-[(5Z)-1-difluoroboranyl-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]pyrrol-1-ium-2-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-[(5Z)-1-difluoroboranyl-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]pyrrol-1-ium-2-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)c(/C=C2/C=CC(CCC(=O)N3CCN(C4CCN(Cc5ccc(Nc6ncc7c(n6)N(C)c6c(F)cccc6C(=O)N7C)cc5C(F)(F)F)CC4)CC3)=[N+]2B(F)F)[nH]1.
What is the InChIKey of 2-[4-[[4-[4-[3-[(5Z)-1-difluoroboranyl-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]pyrrol-1-ium-2-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 KKTYLXNJUQPEQY-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H47BF6N10O2/c1-27-22-28(2)53-37(27)24-33-11-10-32(61(33)45(50)51)12-13-39(62)60-20-18-59(19-21-60)31-14-16-58(17-15-31)26-29-8-9-30(23-35(29)44(47,48)49)54-43-52-25-38-41(55-43)57(4)40-34(42(63)56(38)3)6-5-7-36(40)46/h5-11,22-25,31H,12-21,26H2,1-4H3,(H,52,54,55)/p+1.
What are the key properties of 2-[4-[[4-[4-[3-[(5Z)-1-difluoroboranyl-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]pyrrol-1-ium-2-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-[(5Z)-1-difluoroboranyl-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]pyrrol-1-ium-2-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 873.74 g/mol, XLogP of 7.56, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[4-[3-[(5Z)-1-difluoroboranyl-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]pyrrol-1-ium-2-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 90431729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).