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

C43H47BFN10O3+ — CID 90431744

IUPAC2-[4-[4-[4-[3-(2-fluoro-10,12-dimethyl-1-aza-3-azonia-2-boratricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoyl]piperazin-1-yl]piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCc1cc(C)n2c1C=C1C=CC(CCC(=O)N3CCN(C4CCN(C(=O)c5ccc(Nc6ncc7c(n6)N(C)c6ccccc6C(=O)N7C)cc5)CC4)CC3)=[N+]1B2F
InChIInChI=1S/C43H46BFN10O3/c1-28-25-29(2)54-37(28)26-34-14-13-33(55(34)44(54)45)15-16-39(56)52-23-21-51(22-24-52)32-17-19-53(20-18-32)41(57)30-9-11-31(12-10-30)47-43-46-27-38-40(48-43)49(3)36-8-6-5-7-35(36)42(58)50(38)4/h5-14,25-27,32H,15-24H2,1-4H3/p+1
InChIKeyGMESJBGZRYWXQH-UHFFFAOYSA-O
MW781.73 g/mol
LogP5.41
Rot. Bonds7

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

2-[4-[4-[4-[3-(2-fluoro-10,12-dimethyl-1-aza-3-azonia-2-boratricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoyl]piperazin-1-yl]piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 90431744) has the molecular formula C43H47BFN10O3+ and a molecular weight of 781.73 g/mol. Its IUPAC name is 2-[4-[4-[4-[3-(2-fluoro-10,12-dimethyl-1-aza-3-azonia-2-boratricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoyl]piperazin-1-yl]piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name2-[4-[4-[4-[3-(2-fluoro-10,12-dimethyl-1-aza-3-azonia-2-boratricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoyl]piperazin-1-yl]piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
PubChem CID90431744
Molecular FormulaC43H47BFN10O3+
Molecular Weight781.73 g/mol
Exact Mass781.39
IUPAC Name2-[4-[4-[4-[3-(2-fluoro-10,12-dimethyl-1-aza-3-azonia-2-boratricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoyl]piperazin-1-yl]piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCc1cc(C)n2c1C=C1C=CC(CCC(=O)N3CCN(C4CCN(C(=O)c5ccc(Nc6ncc7c(n6)N(C)c6ccccc6C(=O)N7C)cc5)CC4)CC3)=[N+]1B2F
InChIInChI=1S/C43H46BFN10O3/c1-28-25-29(2)54-37(28)26-34-14-13-33(55(34)44(54)45)15-16-39(56)52-23-21-51(22-24-52)32-17-19-53(20-18-32)41(57)30-9-11-31(12-10-30)47-43-46-27-38-40(48-43)49(3)36-8-6-5-7-35(36)42(58)50(38)4/h5-14,25-27,32H,15-24H2,1-4H3/p+1
InChIKeyGMESJBGZRYWXQH-UHFFFAOYSA-O
XLogP5.41
TPSA113.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.73
LogP ≤ 55.41
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-fluoro-10,12-dimethyl-1-aza-3-azonia-2-boratricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoyl]piperazin-1-yl]piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-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 2-[4-[4-[4-[3-(2-fluoro-10,12-dimethyl-1-aza-3-azonia-2-boratricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoyl]piperazin-1-yl]piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The IUPAC name of 2-[4-[4-[4-[3-(2-fluoro-10,12-dimethyl-1-aza-3-azonia-2-boratricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoyl]piperazin-1-yl]piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 90431744) is 2-[4-[4-[4-[3-(2-fluoro-10,12-dimethyl-1-aza-3-azonia-2-boratricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoyl]piperazin-1-yl]piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 2-[4-[4-[4-[3-(2-fluoro-10,12-dimethyl-1-aza-3-azonia-2-boratricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoyl]piperazin-1-yl]piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 2-[4-[4-[4-[3-(2-fluoro-10,12-dimethyl-1-aza-3-azonia-2-boratricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoyl]piperazin-1-yl]piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is Cc1cc(C)n2c1C=C1C=CC(CCC(=O)N3CCN(C4CCN(C(=O)c5ccc(Nc6ncc7c(n6)N(C)c6ccccc6C(=O)N7C)cc5)CC4)CC3)=[N+]1B2F.
What is the InChIKey of 2-[4-[4-[4-[3-(2-fluoro-10,12-dimethyl-1-aza-3-azonia-2-boratricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoyl]piperazin-1-yl]piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The InChIKey is GMESJBGZRYWXQH-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H46BFN10O3/c1-28-25-29(2)54-37(28)26-34-14-13-33(55(34)44(54)45)15-16-39(56)52-23-21-51(22-24-52)32-17-19-53(20-18-32)41(57)30-9-11-31(12-10-30)47-43-46-27-38-40(48-43)49(3)36-8-6-5-7-35(36)42(58)50(38)4/h5-14,25-27,32H,15-24H2,1-4H3/p+1.
What are the key properties of 2-[4-[4-[4-[3-(2-fluoro-10,12-dimethyl-1-aza-3-azonia-2-boratricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoyl]piperazin-1-yl]piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
2-[4-[4-[4-[3-(2-fluoro-10,12-dimethyl-1-aza-3-azonia-2-boratricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoyl]piperazin-1-yl]piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 781.73 g/mol, XLogP of 5.41, 7 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-fluoro-10,12-dimethyl-1-aza-3-azonia-2-boratricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoyl]piperazin-1-yl]piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 90431744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).