7-chloro-5-[4-[(Z)-4-[4-[6-chloro-3-(4-prop-2-enoylpiperazin-1-yl)imidazo[1,2-a]pyridin-7-yl]-1H-indazol-5-yl]but-2-enoyl]piperazin-1-yl]-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one

C45H40Cl2F2N10O4 — CID 145285894

About 7-chloro-5-[4-[(Z)-4-[4-[6-chloro-3-(4-prop-2-enoylpiperazin-1-yl)imidazo[1,2-a]pyridin-7-yl]-1H-indazol-5-yl]but-2-enoyl]piperazin-1-yl]-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one

7-chloro-5-[4-[(Z)-4-[4-[6-chloro-3-(4-prop-2-enoylpiperazin-1-yl)imidazo[1,2-a]pyridin-7-yl]-1H-indazol-5-yl]but-2-enoyl]piperazin-1-yl]-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 145285894) has the molecular formula C45H40Cl2F2N10O4 and a molecular weight of 893.78 g/mol. Its IUPAC name is 7-chloro-5-[4-[(Z)-4-[4-[6-chloro-3-(4-prop-2-enoylpiperazin-1-yl)imidazo[1,2-a]pyridin-7-yl]-1H-indazol-5-yl]but-2-enoyl]piperazin-1-yl]-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

• Compound Name: 7-chloro-5-[4-[(Z)-4-[4-[6-chloro-3-(4-prop-2-enoylpiperazin-1-yl)imidazo[1,2-a]pyridin-7-yl]-1H-indazol-5-yl]but-2-enoyl]piperazin-1-yl]-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
• PubChem CID: 145285894
• Molecular Formula: C45H40Cl2F2N10O4
• Molecular Weight: 893.78 g/mol
• Exact Mass: 892.26
• IUPAC Name: 7-chloro-5-[4-[(Z)-4-[4-[6-chloro-3-(4-prop-2-enoylpiperazin-1-yl)imidazo[1,2-a]pyridin-7-yl]-1H-indazol-5-yl]but-2-enoyl]piperazin-1-yl]-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
• SMILES: C=CC(=O)N1CCN(c2cnc3cc(-c4c(C/C=C\C(=O)N5CCN(C6=NCC(=O)Nc7c6cc(Cl)c(-c6c(F)cccc6OC)c7F)CC5)ccc5[nH]ncc45)c(Cl)cn23)CC1
• InChI: InChI=1S/C45H40Cl2F2N10O4/c1-3-38(61)56-14-12-55(13-15-56)37-24-50-35-21-27(31(47)25-59(35)37)40-26(10-11-33-29(40)22-52-54-33)6-4-9-39(62)57-16-18-58(19-17-57)45-28-20-30(46)41(42-32(48)7-5-8-34(42)63-2)43(49)44(28)53-36(60)23-51-45/h3-5,7-11,20-22,24-25H,1,6,12-19,23H2,2H3,(H,52,54)(H,53,60)/b9-4-
• InChIKey: ATPDLHLRTWWDHQ-WTKPLQERSA-N
• XLogP: 6.61
• TPSA: 143.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.78
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-[4-[(Z)-4-[4-[6-chloro-3-(4-prop-2-enoylpiperazin-1-yl)imidazo[1,2-a]pyridin-7-yl]-1H-indazol-5-yl]but-2-enoyl]piperazin-1-yl]-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one?

The IUPAC name of 7-chloro-5-[4-[(Z)-4-[4-[6-chloro-3-(4-prop-2-enoylpiperazin-1-yl)imidazo[1,2-a]pyridin-7-yl]-1H-indazol-5-yl]but-2-enoyl]piperazin-1-yl]-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one (CID 145285894) is 7-chloro-5-[4-[(Z)-4-[4-[6-chloro-3-(4-prop-2-enoylpiperazin-1-yl)imidazo[1,2-a]pyridin-7-yl]-1H-indazol-5-yl]but-2-enoyl]piperazin-1-yl]-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one.

What is the SMILES notation for 7-chloro-5-[4-[(Z)-4-[4-[6-chloro-3-(4-prop-2-enoylpiperazin-1-yl)imidazo[1,2-a]pyridin-7-yl]-1H-indazol-5-yl]but-2-enoyl]piperazin-1-yl]-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one?

The canonical SMILES for 7-chloro-5-[4-[(Z)-4-[4-[6-chloro-3-(4-prop-2-enoylpiperazin-1-yl)imidazo[1,2-a]pyridin-7-yl]-1H-indazol-5-yl]but-2-enoyl]piperazin-1-yl]-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one is C=CC(=O)N1CCN(c2cnc3cc(-c4c(C/C=C\C(=O)N5CCN(C6=NCC(=O)Nc7c6cc(Cl)c(-c6c(F)cccc6OC)c7F)CC5)ccc5[nH]ncc45)c(Cl)cn23)CC1.

What is the InChIKey of 7-chloro-5-[4-[(Z)-4-[4-[6-chloro-3-(4-prop-2-enoylpiperazin-1-yl)imidazo[1,2-a]pyridin-7-yl]-1H-indazol-5-yl]but-2-enoyl]piperazin-1-yl]-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one?

The InChIKey is ATPDLHLRTWWDHQ-WTKPLQERSA-N. The full InChI is InChI=1S/C45H40Cl2F2N10O4/c1-3-38(61)56-14-12-55(13-15-56)37-24-50-35-21-27(31(47)25-59(35)37)40-26(10-11-33-29(40)22-52-54-33)6-4-9-39(62)57-16-18-58(19-17-57)45-28-20-30(46)41(42-32(48)7-5-8-34(42)63-2)43(49)44(28)53-36(60)23-51-45/h3-5,7-11,20-22,24-25H,1,6,12-19,23H2,2H3,(H,52,54)(H,53,60)/b9-4-.

What are the key properties of 7-chloro-5-[4-[(Z)-4-[4-[6-chloro-3-(4-prop-2-enoylpiperazin-1-yl)imidazo[1,2-a]pyridin-7-yl]-1H-indazol-5-yl]but-2-enoyl]piperazin-1-yl]-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one?

7-chloro-5-[4-[(Z)-4-[4-[6-chloro-3-(4-prop-2-enoylpiperazin-1-yl)imidazo[1,2-a]pyridin-7-yl]-1H-indazol-5-yl]but-2-enoyl]piperazin-1-yl]-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 893.78 g/mol, XLogP of 6.61, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-5-[4-[(Z)-4-[4-[6-chloro-3-(4-prop-2-enoylpiperazin-1-yl)imidazo[1,2-a]pyridin-7-yl]-1H-indazol-5-yl]but-2-enoyl]piperazin-1-yl]-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 145285894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).