1-[4-[7-chloro-9-fluoro-8-(2-fluoro-6-hydroxyphenyl)-2-methylidene-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-3a,7a-dihydro-1-benzofuran-3-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-8-methoxyimidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]butan-1-one;1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-8-methoxyimidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one

C87H85Cl4F5N14O11 — CID 158935875

About 1-[4-[7-chloro-9-fluoro-8-(2-fluoro-6-hydroxyphenyl)-2-methylidene-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-3a,7a-dihydro-1-benzofuran-3-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-8-methoxyimidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]butan-1-one;1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-8-methoxyimidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[7-chloro-9-fluoro-8-(2-fluoro-6-hydroxyphenyl)-2-methylidene-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-3a,7a-dihydro-1-benzofuran-3-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-8-methoxyimidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]butan-1-one;1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-8-methoxyimidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 158935875) has the molecular formula C87H85Cl4F5N14O11 and a molecular weight of 1739.53 g/mol. Its IUPAC name is 1-[4-[7-chloro-9-fluoro-8-(2-fluoro-6-hydroxyphenyl)-2-methylidene-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-3a,7a-dihydro-1-benzofuran-3-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-8-methoxyimidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]butan-1-one;1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-8-methoxyimidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[7-chloro-9-fluoro-8-(2-fluoro-6-hydroxyphenyl)-2-methylidene-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-3a,7a-dihydro-1-benzofuran-3-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-8-methoxyimidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]butan-1-one;1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-8-methoxyimidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 158935875
• Molecular Formula: C87H85Cl4F5N14O11
• Molecular Weight: 1739.53 g/mol
• Exact Mass: 1736.52
• IUPAC Name: 1-[4-[7-chloro-9-fluoro-8-(2-fluoro-6-hydroxyphenyl)-2-methylidene-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-3a,7a-dihydro-1-benzofuran-3-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-8-methoxyimidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]butan-1-one;1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-8-methoxyimidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(C2=COC3C=C(c4c(O)cccc4F)C(Cl)=CC23)CC1.C=CC(=O)N1CCN(C2=NCC(=C)Nc3c2cc(Cl)c(-c2c(O)cccc2F)c3F)CC1.C=CC(=O)N1CCN(c2cnc3c(OC)c(-c4c(O)cccc4F)c(Cl)cn23)CC1.CCCC(=O)N1CCN(c2cnc3c(OC)c(-c4c(O)cccc4F)c(Cl)cn23)CC1
• InChI: InChI=1S/C23H21ClF2N4O2.C22H24ClFN4O3.C21H20ClFN4O3.C21H20ClFN2O3/c1-3-18(32)29-7-9-30(10-8-29)23-14-11-15(24)19(20-16(25)5-4-6-17(20)31)21(26)22(14)28-13(2)12-27-23;1-3-5-18(30)27-10-8-26(9-11-27)17-12-25-22-21(31-2)19(14(23)13-28(17)22)20-15(24)6-4-7-16(20)29;1-3-17(29)26-9-7-25(8-10-26)16-11-24-21-20(30-2)18(13(22)12-27(16)21)19-14(23)5-4-6-15(19)28;1-2-20(27)25-8-6-24(7-9-25)17-12-28-19-11-13(15(22)10-14(17)19)21-16(23)4-3-5-18(21)26/h3-6,11,28,31H,1-2,7-10,12H2;4,6-7,12-13,29H,3,5,8-11H2,1-2H3;3-6,11-12,28H,1,7-10H2,2H3;2-5,10-12,14,19,26H,1,6-9H2
• InChIKey: JJQGSECYDDZURJ-UHFFFAOYSA-N
• XLogP: 14.54
• TPSA: 261.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1739.53
LogP ≤ 5	14.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

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-hydroxyphenyl)-2-methylidene-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-3a,7a-dihydro-1-benzofuran-3-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-8-methoxyimidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]butan-1-one;1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-8-methoxyimidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[7-chloro-9-fluoro-8-(2-fluoro-6-hydroxyphenyl)-2-methylidene-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-3a,7a-dihydro-1-benzofuran-3-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-8-methoxyimidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]butan-1-one;1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-8-methoxyimidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one (CID 158935875) is 1-[4-[7-chloro-9-fluoro-8-(2-fluoro-6-hydroxyphenyl)-2-methylidene-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-3a,7a-dihydro-1-benzofuran-3-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-8-methoxyimidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]butan-1-one;1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-8-methoxyimidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[4-[7-chloro-9-fluoro-8-(2-fluoro-6-hydroxyphenyl)-2-methylidene-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-3a,7a-dihydro-1-benzofuran-3-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-8-methoxyimidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]butan-1-one;1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-8-methoxyimidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(C2=COC3C=C(c4c(O)cccc4F)C(Cl)=CC23)CC1.C=CC(=O)N1CCN(C2=NCC(=C)Nc3c2cc(Cl)c(-c2c(O)cccc2F)c3F)CC1.C=CC(=O)N1CCN(c2cnc3c(OC)c(-c4c(O)cccc4F)c(Cl)cn23)CC1.CCCC(=O)N1CCN(c2cnc3c(OC)c(-c4c(O)cccc4F)c(Cl)cn23)CC1.

What is the InChIKey of 1-[4-[7-chloro-9-fluoro-8-(2-fluoro-6-hydroxyphenyl)-2-methylidene-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-3a,7a-dihydro-1-benzofuran-3-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-8-methoxyimidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]butan-1-one;1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-8-methoxyimidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is JJQGSECYDDZURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF2N4O2.C22H24ClFN4O3.C21H20ClFN4O3.C21H20ClFN2O3/c1-3-18(32)29-7-9-30(10-8-29)23-14-11-15(24)19(20-16(25)5-4-6-17(20)31)21(26)22(14)28-13(2)12-27-23;1-3-5-18(30)27-10-8-26(9-11-27)17-12-25-22-21(31-2)19(14(23)13-28(17)22)20-15(24)6-4-7-16(20)29;1-3-17(29)26-9-7-25(8-10-26)16-11-24-21-20(30-2)18(13(22)12-27(16)21)19-14(23)5-4-6-15(19)28;1-2-20(27)25-8-6-24(7-9-25)17-12-28-19-11-13(15(22)10-14(17)19)21-16(23)4-3-5-18(21)26/h3-6,11,28,31H,1-2,7-10,12H2;4,6-7,12-13,29H,3,5,8-11H2,1-2H3;3-6,11-12,28H,1,7-10H2,2H3;2-5,10-12,14,19,26H,1,6-9H2.

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

1-[4-[7-chloro-9-fluoro-8-(2-fluoro-6-hydroxyphenyl)-2-methylidene-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-3a,7a-dihydro-1-benzofuran-3-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-8-methoxyimidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]butan-1-one;1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-8-methoxyimidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 1739.53 g/mol, XLogP of 14.54, 14 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-chloro-9-fluoro-8-(2-fluoro-6-hydroxyphenyl)-2-methylidene-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-3a,7a-dihydro-1-benzofuran-3-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-8-methoxyimidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]butan-1-one;1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-8-methoxyimidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 158935875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).