1-[4-[7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-2-methylidene-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazin-1-yl]prop-2-en-1-one;7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-2-(4-prop-2-enoylpiperazin-1-yl)-3,4-dihydro-1,4-benzodiazepin-5-one;N-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-3-(4-prop-2-enoylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]acetamide;N-[7-(2-fluoro-6-hydroxyphenyl)-6-methyl-3-(4-prop-2-enoylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]acetamide

C93H91Cl3F6N18O11 — CID 159777600

About 1-[4-[7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-2-methylidene-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazin-1-yl]prop-2-en-1-one;7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-2-(4-prop-2-enoylpiperazin-1-yl)-3,4-dihydro-1,4-benzodiazepin-5-one;N-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-3-(4-prop-2-enoylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]acetamide;N-[7-(2-fluoro-6-hydroxyphenyl)-6-methyl-3-(4-prop-2-enoylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]acetamide

1-[4-[7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-2-methylidene-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazin-1-yl]prop-2-en-1-one;7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-2-(4-prop-2-enoylpiperazin-1-yl)-3,4-dihydro-1,4-benzodiazepin-5-one;N-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-3-(4-prop-2-enoylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]acetamide;N-[7-(2-fluoro-6-hydroxyphenyl)-6-methyl-3-(4-prop-2-enoylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]acetamide (PubChem CID 159777600) has the molecular formula C93H91Cl3F6N18O11 and a molecular weight of 1857.21 g/mol. Its IUPAC name is 1-[4-[7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-2-methylidene-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazin-1-yl]prop-2-en-1-one;7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-2-(4-prop-2-enoylpiperazin-1-yl)-3,4-dihydro-1,4-benzodiazepin-5-one;N-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-3-(4-prop-2-enoylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]acetamide;N-[7-(2-fluoro-6-hydroxyphenyl)-6-methyl-3-(4-prop-2-enoylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]acetamide.

Molecular Properties

• Compound Name: 1-[4-[7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-2-methylidene-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazin-1-yl]prop-2-en-1-one;7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-2-(4-prop-2-enoylpiperazin-1-yl)-3,4-dihydro-1,4-benzodiazepin-5-one;N-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-3-(4-prop-2-enoylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]acetamide;N-[7-(2-fluoro-6-hydroxyphenyl)-6-methyl-3-(4-prop-2-enoylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]acetamide
• PubChem CID: 159777600
• Molecular Formula: C93H91Cl3F6N18O11
• Molecular Weight: 1857.21 g/mol
• Exact Mass: 1854.61
• IUPAC Name: 1-[4-[7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-2-methylidene-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazin-1-yl]prop-2-en-1-one;7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-2-(4-prop-2-enoylpiperazin-1-yl)-3,4-dihydro-1,4-benzodiazepin-5-one;N-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-3-(4-prop-2-enoylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]acetamide;N-[7-(2-fluoro-6-hydroxyphenyl)-6-methyl-3-(4-prop-2-enoylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]acetamide
• SMILES: C=CC(=O)N1CCN(C2=NCC(=C)Nc3c2cc(Cl)c(-c2c(F)cccc2OC)c3F)CC1.C=CC(=O)N1CCN(C2=Nc3c(cc(Cl)c(-c4c(F)cccc4OC)c3F)C(=O)NC2)CC1.C=CC(=O)N1CCN(c2c(NC(C)=O)nc3cc(-c4c(F)cccc4OC)c(Cl)cn23)CC1.C=CC(=O)N1CCN(c2c(NC(C)=O)nc3cc(-c4c(O)cccc4F)c(C)cn23)CC1
• InChI: InChI=1S/C24H23ClF2N4O2.C23H21ClF2N4O3.C23H23ClFN5O3.C23H24FN5O3/c1-4-19(32)30-8-10-31(11-9-30)24-15-12-16(25)20(21-17(26)6-5-7-18(21)33-3)22(27)23(15)29-14(2)13-28-24;1-3-18(31)30-9-7-29(8-10-30)17-12-27-23(32)13-11-14(24)19(21(26)22(13)28-17)20-15(25)5-4-6-16(20)33-2;1-4-20(32)28-8-10-29(11-9-28)23-22(26-14(2)31)27-19-12-15(16(24)13-30(19)23)21-17(25)6-5-7-18(21)33-3;1-4-20(32)27-8-10-28(11-9-27)23-22(25-15(3)30)26-19-12-16(14(2)13-29(19)23)21-17(24)6-5-7-18(21)31/h4-7,12,29H,1-2,8-11,13H2,3H3;3-6,11H,1,7-10,12H2,2H3,(H,27,32);4-7,12-13H,1,8-11H2,2-3H3,(H,26,31);4-7,12-13,31H,1,8-11H2,2-3H3,(H,25,30)
• InChIKey: NGYGQGAACKFECY-UHFFFAOYSA-N
• XLogP: 14.25
• TPSA: 300.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1857.21
LogP ≤ 5	14.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-2-methylidene-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazin-1-yl]prop-2-en-1-one;7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-2-(4-prop-2-enoylpiperazin-1-yl)-3,4-dihydro-1,4-benzodiazepin-5-one;N-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-3-(4-prop-2-enoylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]acetamide;N-[7-(2-fluoro-6-hydroxyphenyl)-6-methyl-3-(4-prop-2-enoylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]acetamide?

The IUPAC name of 1-[4-[7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-2-methylidene-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazin-1-yl]prop-2-en-1-one;7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-2-(4-prop-2-enoylpiperazin-1-yl)-3,4-dihydro-1,4-benzodiazepin-5-one;N-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-3-(4-prop-2-enoylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]acetamide;N-[7-(2-fluoro-6-hydroxyphenyl)-6-methyl-3-(4-prop-2-enoylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]acetamide (CID 159777600) is 1-[4-[7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-2-methylidene-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazin-1-yl]prop-2-en-1-one;7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-2-(4-prop-2-enoylpiperazin-1-yl)-3,4-dihydro-1,4-benzodiazepin-5-one;N-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-3-(4-prop-2-enoylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]acetamide;N-[7-(2-fluoro-6-hydroxyphenyl)-6-methyl-3-(4-prop-2-enoylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]acetamide.

What is the SMILES notation for 1-[4-[7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-2-methylidene-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazin-1-yl]prop-2-en-1-one;7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-2-(4-prop-2-enoylpiperazin-1-yl)-3,4-dihydro-1,4-benzodiazepin-5-one;N-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-3-(4-prop-2-enoylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]acetamide;N-[7-(2-fluoro-6-hydroxyphenyl)-6-methyl-3-(4-prop-2-enoylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]acetamide?

The canonical SMILES for 1-[4-[7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-2-methylidene-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazin-1-yl]prop-2-en-1-one;7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-2-(4-prop-2-enoylpiperazin-1-yl)-3,4-dihydro-1,4-benzodiazepin-5-one;N-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-3-(4-prop-2-enoylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]acetamide;N-[7-(2-fluoro-6-hydroxyphenyl)-6-methyl-3-(4-prop-2-enoylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]acetamide is C=CC(=O)N1CCN(C2=NCC(=C)Nc3c2cc(Cl)c(-c2c(F)cccc2OC)c3F)CC1.C=CC(=O)N1CCN(C2=Nc3c(cc(Cl)c(-c4c(F)cccc4OC)c3F)C(=O)NC2)CC1.C=CC(=O)N1CCN(c2c(NC(C)=O)nc3cc(-c4c(F)cccc4OC)c(Cl)cn23)CC1.C=CC(=O)N1CCN(c2c(NC(C)=O)nc3cc(-c4c(O)cccc4F)c(C)cn23)CC1.

What is the InChIKey of 1-[4-[7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-2-methylidene-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazin-1-yl]prop-2-en-1-one;7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-2-(4-prop-2-enoylpiperazin-1-yl)-3,4-dihydro-1,4-benzodiazepin-5-one;N-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-3-(4-prop-2-enoylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]acetamide;N-[7-(2-fluoro-6-hydroxyphenyl)-6-methyl-3-(4-prop-2-enoylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]acetamide?

The InChIKey is NGYGQGAACKFECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF2N4O2.C23H21ClF2N4O3.C23H23ClFN5O3.C23H24FN5O3/c1-4-19(32)30-8-10-31(11-9-30)24-15-12-16(25)20(21-17(26)6-5-7-18(21)33-3)22(27)23(15)29-14(2)13-28-24;1-3-18(31)30-9-7-29(8-10-30)17-12-27-23(32)13-11-14(24)19(21(26)22(13)28-17)20-15(25)5-4-6-16(20)33-2;1-4-20(32)28-8-10-29(11-9-28)23-22(26-14(2)31)27-19-12-15(16(24)13-30(19)23)21-17(25)6-5-7-18(21)33-3;1-4-20(32)27-8-10-28(11-9-27)23-22(25-15(3)30)26-19-12-16(14(2)13-29(19)23)21-17(24)6-5-7-18(21)31/h4-7,12,29H,1-2,8-11,13H2,3H3;3-6,11H,1,7-10,12H2,2H3,(H,27,32);4-7,12-13H,1,8-11H2,2-3H3,(H,26,31);4-7,12-13,31H,1,8-11H2,2-3H3,(H,25,30).

What are the key properties of 1-[4-[7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-2-methylidene-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazin-1-yl]prop-2-en-1-one;7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-2-(4-prop-2-enoylpiperazin-1-yl)-3,4-dihydro-1,4-benzodiazepin-5-one;N-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-3-(4-prop-2-enoylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]acetamide;N-[7-(2-fluoro-6-hydroxyphenyl)-6-methyl-3-(4-prop-2-enoylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]acetamide?

1-[4-[7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-2-methylidene-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazin-1-yl]prop-2-en-1-one;7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-2-(4-prop-2-enoylpiperazin-1-yl)-3,4-dihydro-1,4-benzodiazepin-5-one;N-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-3-(4-prop-2-enoylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]acetamide;N-[7-(2-fluoro-6-hydroxyphenyl)-6-methyl-3-(4-prop-2-enoylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]acetamide has a molecular weight of 1857.21 g/mol, XLogP of 14.25, 15 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-2-methylidene-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazin-1-yl]prop-2-en-1-one;7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-2-(4-prop-2-enoylpiperazin-1-yl)-3,4-dihydro-1,4-benzodiazepin-5-one;N-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-3-(4-prop-2-enoylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]acetamide;N-[7-(2-fluoro-6-hydroxyphenyl)-6-methyl-3-(4-prop-2-enoylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]acetamide is sourced from PubChem (CID 159777600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).