8-bromo-7-chloro-9-fluoro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione;8-bromo-7-chloro-9-fluoro-5-piperidin-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one;8-bromo-2,5,7-trichloro-9-fluoro-3H-1,4-benzodiazepine;bis(7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-piperidin-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one);ethane;(2-fluoro-6-methoxyphenyl)boronic acid;phosphoryl trichloride;piperidine;prop-2-enoyl chloride

C91H90BBr3Cl11F8N14O12P — CID 161086413

IUPAC8-bromo-7-chloro-9-fluoro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione;8-bromo-7-chloro-9-fluoro-5-piperidin-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one;8-bromo-2,5,7-trichloro-9-fluoro-3H-1,4-benzodiazepine;bis(7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-piperidin-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one);ethane;(2-fluoro-6-methoxyphenyl)boronic acid;phosphoryl trichloride;piperidine;prop-2-enoyl chloride
SMILESC1CCNCC1.C=CC(=O)Cl.CC.COc1cccc(F)c1-c1c(Cl)cc2c(c1F)NC(=O)CN=C2N1CCCCC1.COc1cccc(F)c1-c1c(Cl)cc2c(c1F)NC(=O)CN=C2N1CCCCC1.COc1cccc(F)c1B(O)O.Fc1c(Br)c(Cl)cc2c1N=C(Cl)CN=C2Cl.O=C1CN=C(N2CCCCC2)c2cc(Cl)c(Br)c(F)c2N1.O=C1CNC(=O)c2cc(Cl)c(Br)c(F)c2N1.O=P(Cl)(Cl)Cl
InChIInChI=1S/2C21H20ClF2N3O2.C14H14BrClFN3O.C9H3BrCl3FN2.C9H5BrClFN2O2.C7H8BFO3.C5H11N.C3H3ClO.C2H6.Cl3OP/c2*1-29-15-7-5-6-14(23)18(15)17-13(22)10-12-20(19(17)24)26-16(28)11-25-21(12)27-8-3-2-4-9-27;15-11-9(16)6-8-13(12(11)17)19-10(21)7-18-14(8)20-4-2-1-3-5-20;10-6-4(11)1-3-8(7(6)14)16-5(12)2-15-9(3)13;10-6-4(11)1-3-8(7(6)12)14-5(15)2-13-9(3)16;1-12-6-4-2-3-5(9)7(6)8(10)11;1-2-4-6-5-3-1;1-2-3(4)5;1-2;1-5(2,3)4/h2*5-7,10H,2-4,8-9,11H2,1H3,(H,26,28);6H,1-5,7H2,(H,19,21);1H,2H2;1H,2H2,(H,13,16)(H,14,15);2-4,10-11H,1H3;6H,1-5H2;2H,1H2;1-2H3;
InChIKeyUGONYQYLQDVJFG-UHFFFAOYSA-N
MW2395.27 g/mol
LogP23.86
Rot. Bonds7

About 8-bromo-7-chloro-9-fluoro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione;8-bromo-7-chloro-9-fluoro-5-piperidin-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one;8-bromo-2,5,7-trichloro-9-fluoro-3H-1,4-benzodiazepine;bis(7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-piperidin-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one);ethane;(2-fluoro-6-methoxyphenyl)boronic acid;phosphoryl trichloride;piperidine;prop-2-enoyl chloride

8-bromo-7-chloro-9-fluoro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione;8-bromo-7-chloro-9-fluoro-5-piperidin-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one;8-bromo-2,5,7-trichloro-9-fluoro-3H-1,4-benzodiazepine;bis(7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-piperidin-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one);ethane;(2-fluoro-6-methoxyphenyl)boronic acid;phosphoryl trichloride;piperidine;prop-2-enoyl chloride (PubChem CID 161086413) has the molecular formula C91H90BBr3Cl11F8N14O12P and a molecular weight of 2395.27 g/mol. Its IUPAC name is 8-bromo-7-chloro-9-fluoro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione;8-bromo-7-chloro-9-fluoro-5-piperidin-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one;8-bromo-2,5,7-trichloro-9-fluoro-3H-1,4-benzodiazepine;bis(7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-piperidin-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one);ethane;(2-fluoro-6-methoxyphenyl)boronic acid;phosphoryl trichloride;piperidine;prop-2-enoyl chloride.

Molecular Properties

Compound Name8-bromo-7-chloro-9-fluoro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione;8-bromo-7-chloro-9-fluoro-5-piperidin-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one;8-bromo-2,5,7-trichloro-9-fluoro-3H-1,4-benzodiazepine;bis(7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-piperidin-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one);ethane;(2-fluoro-6-methoxyphenyl)boronic acid;phosphoryl trichloride;piperidine;prop-2-enoyl chloride
PubChem CID161086413
Molecular FormulaC91H90BBr3Cl11F8N14O12P
Molecular Weight2395.27 g/mol
Exact Mass2386.07
IUPAC Name8-bromo-7-chloro-9-fluoro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione;8-bromo-7-chloro-9-fluoro-5-piperidin-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one;8-bromo-2,5,7-trichloro-9-fluoro-3H-1,4-benzodiazepine;bis(7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-piperidin-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one);ethane;(2-fluoro-6-methoxyphenyl)boronic acid;phosphoryl trichloride;piperidine;prop-2-enoyl chloride
SMILESC1CCNCC1.C=CC(=O)Cl.CC.COc1cccc(F)c1-c1c(Cl)cc2c(c1F)NC(=O)CN=C2N1CCCCC1.COc1cccc(F)c1-c1c(Cl)cc2c(c1F)NC(=O)CN=C2N1CCCCC1.COc1cccc(F)c1B(O)O.Fc1c(Br)c(Cl)cc2c1N=C(Cl)CN=C2Cl.O=C1CN=C(N2CCCCC2)c2cc(Cl)c(Br)c(F)c2N1.O=C1CNC(=O)c2cc(Cl)c(Br)c(F)c2N1.O=P(Cl)(Cl)Cl
InChIInChI=1S/2C21H20ClF2N3O2.C14H14BrClFN3O.C9H3BrCl3FN2.C9H5BrClFN2O2.C7H8BFO3.C5H11N.C3H3ClO.C2H6.Cl3OP/c2*1-29-15-7-5-6-14(23)18(15)17-13(22)10-12-20(19(17)24)26-16(28)11-25-21(12)27-8-3-2-4-9-27;15-11-9(16)6-8-13(12(11)17)19-10(21)7-18-14(8)20-4-2-1-3-5-20;10-6-4(11)1-3-8(7(6)14)16-5(12)2-15-9(3)13;10-6-4(11)1-3-8(7(6)12)14-5(15)2-13-9(3)16;1-12-6-4-2-3-5(9)7(6)8(10)11;1-2-4-6-5-3-1;1-2-3(4)5;1-2;1-5(2,3)4/h2*5-7,10H,2-4,8-9,11H2,1H3,(H,26,28);6H,1-5,7H2,(H,19,21);1H,2H2;1H,2H2,(H,13,16)(H,14,15);2-4,10-11H,1H3;6H,1-5H2;2H,1H2;1-2H3;
InChIKeyUGONYQYLQDVJFG-UHFFFAOYSA-N
XLogP23.86
TPSA331.34 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds7
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002395.27
LogP ≤ 523.86
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 8-bromo-7-chloro-9-fluoro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione;8-bromo-7-chloro-9-fluoro-5-piperidin-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one;8-bromo-2,5,7-trichloro-9-fluoro-3H-1,4-benzodiazepine;bis(7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-piperidin-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one);ethane;(2-fluoro-6-methoxyphenyl)boronic acid;phosphoryl trichloride;piperidine;prop-2-enoyl chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-chloro-9-fluoro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione;8-bromo-7-chloro-9-fluoro-5-piperidin-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one;8-bromo-2,5,7-trichloro-9-fluoro-3H-1,4-benzodiazepine;bis(7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-piperidin-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one);ethane;(2-fluoro-6-methoxyphenyl)boronic acid;phosphoryl trichloride;piperidine;prop-2-enoyl chloride?
The IUPAC name of 8-bromo-7-chloro-9-fluoro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione;8-bromo-7-chloro-9-fluoro-5-piperidin-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one;8-bromo-2,5,7-trichloro-9-fluoro-3H-1,4-benzodiazepine;bis(7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-piperidin-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one);ethane;(2-fluoro-6-methoxyphenyl)boronic acid;phosphoryl trichloride;piperidine;prop-2-enoyl chloride (CID 161086413) is 8-bromo-7-chloro-9-fluoro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione;8-bromo-7-chloro-9-fluoro-5-piperidin-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one;8-bromo-2,5,7-trichloro-9-fluoro-3H-1,4-benzodiazepine;bis(7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-piperidin-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one);ethane;(2-fluoro-6-methoxyphenyl)boronic acid;phosphoryl trichloride;piperidine;prop-2-enoyl chloride.
What is the SMILES notation for 8-bromo-7-chloro-9-fluoro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione;8-bromo-7-chloro-9-fluoro-5-piperidin-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one;8-bromo-2,5,7-trichloro-9-fluoro-3H-1,4-benzodiazepine;bis(7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-piperidin-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one);ethane;(2-fluoro-6-methoxyphenyl)boronic acid;phosphoryl trichloride;piperidine;prop-2-enoyl chloride?
The canonical SMILES for 8-bromo-7-chloro-9-fluoro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione;8-bromo-7-chloro-9-fluoro-5-piperidin-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one;8-bromo-2,5,7-trichloro-9-fluoro-3H-1,4-benzodiazepine;bis(7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-piperidin-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one);ethane;(2-fluoro-6-methoxyphenyl)boronic acid;phosphoryl trichloride;piperidine;prop-2-enoyl chloride is C1CCNCC1.C=CC(=O)Cl.CC.COc1cccc(F)c1-c1c(Cl)cc2c(c1F)NC(=O)CN=C2N1CCCCC1.COc1cccc(F)c1-c1c(Cl)cc2c(c1F)NC(=O)CN=C2N1CCCCC1.COc1cccc(F)c1B(O)O.Fc1c(Br)c(Cl)cc2c1N=C(Cl)CN=C2Cl.O=C1CN=C(N2CCCCC2)c2cc(Cl)c(Br)c(F)c2N1.O=C1CNC(=O)c2cc(Cl)c(Br)c(F)c2N1.O=P(Cl)(Cl)Cl.
What is the InChIKey of 8-bromo-7-chloro-9-fluoro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione;8-bromo-7-chloro-9-fluoro-5-piperidin-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one;8-bromo-2,5,7-trichloro-9-fluoro-3H-1,4-benzodiazepine;bis(7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-piperidin-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one);ethane;(2-fluoro-6-methoxyphenyl)boronic acid;phosphoryl trichloride;piperidine;prop-2-enoyl chloride?
The InChIKey is UGONYQYLQDVJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H20ClF2N3O2.C14H14BrClFN3O.C9H3BrCl3FN2.C9H5BrClFN2O2.C7H8BFO3.C5H11N.C3H3ClO.C2H6.Cl3OP/c2*1-29-15-7-5-6-14(23)18(15)17-13(22)10-12-20(19(17)24)26-16(28)11-25-21(12)27-8-3-2-4-9-27;15-11-9(16)6-8-13(12(11)17)19-10(21)7-18-14(8)20-4-2-1-3-5-20;10-6-4(11)1-3-8(7(6)14)16-5(12)2-15-9(3)13;10-6-4(11)1-3-8(7(6)12)14-5(15)2-13-9(3)16;1-12-6-4-2-3-5(9)7(6)8(10)11;1-2-4-6-5-3-1;1-2-3(4)5;1-2;1-5(2,3)4/h2*5-7,10H,2-4,8-9,11H2,1H3,(H,26,28);6H,1-5,7H2,(H,19,21);1H,2H2;1H,2H2,(H,13,16)(H,14,15);2-4,10-11H,1H3;6H,1-5H2;2H,1H2;1-2H3;.
What are the key properties of 8-bromo-7-chloro-9-fluoro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione;8-bromo-7-chloro-9-fluoro-5-piperidin-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one;8-bromo-2,5,7-trichloro-9-fluoro-3H-1,4-benzodiazepine;bis(7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-piperidin-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one);ethane;(2-fluoro-6-methoxyphenyl)boronic acid;phosphoryl trichloride;piperidine;prop-2-enoyl chloride?
8-bromo-7-chloro-9-fluoro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione;8-bromo-7-chloro-9-fluoro-5-piperidin-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one;8-bromo-2,5,7-trichloro-9-fluoro-3H-1,4-benzodiazepine;bis(7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-piperidin-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one);ethane;(2-fluoro-6-methoxyphenyl)boronic acid;phosphoryl trichloride;piperidine;prop-2-enoyl chloride has a molecular weight of 2395.27 g/mol, XLogP of 23.86, 7 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-chloro-9-fluoro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione;8-bromo-7-chloro-9-fluoro-5-piperidin-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one;8-bromo-2,5,7-trichloro-9-fluoro-3H-1,4-benzodiazepine;bis(7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-piperidin-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one);ethane;(2-fluoro-6-methoxyphenyl)boronic acid;phosphoryl trichloride;piperidine;prop-2-enoyl chloride is sourced from PubChem (CID 161086413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).