N-[7-[3-[(E)-3-[4-[7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl]piperazin-1-yl]-3-oxoprop-1-enyl]-6-fluoro-2-hydroxyphenyl]-6-methyl-3-(4-prop-2-enoylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]acetamide

C46H43ClF3N9O6 — CID 145285886

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

N-[7-[3-[(E)-3-[4-[7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl]piperazin-1-yl]-3-oxoprop-1-enyl]-6-fluoro-2-hydroxyphenyl]-6-methyl-3-(4-prop-2-enoylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]acetamide (PubChem CID 145285886) has the molecular formula C46H43ClF3N9O6 and a molecular weight of 910.35 g/mol. Its IUPAC name is N-[7-[3-[(E)-3-[4-[7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl]piperazin-1-yl]-3-oxoprop-1-enyl]-6-fluoro-2-hydroxyphenyl]-6-methyl-3-(4-prop-2-enoylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[7-[3-[(E)-3-[4-[7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl]piperazin-1-yl]-3-oxoprop-1-enyl]-6-fluoro-2-hydroxyphenyl]-6-methyl-3-(4-prop-2-enoylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]acetamide
• PubChem CID: 145285886
• Molecular Formula: C46H43ClF3N9O6
• Molecular Weight: 910.35 g/mol
• Exact Mass: 909.30
• IUPAC Name: N-[7-[3-[(E)-3-[4-[7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl]piperazin-1-yl]-3-oxoprop-1-enyl]-6-fluoro-2-hydroxyphenyl]-6-methyl-3-(4-prop-2-enoylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]acetamide
• SMILES: C=CC(=O)N1CCN(c2c(NC(C)=O)nc3cc(-c4c(F)ccc(/C=C/C(=O)N5CCN(C6=Nc7c(cc(Cl)c(-c8c(F)cccc8OC)c7F)C(=O)NC6)CC5)c4O)c(C)cn23)CC1
• InChI: InChI=1S/C46H43ClF3N9O6/c1-5-36(61)56-17-19-58(20-18-56)46-44(52-26(3)60)54-34-22-28(25(2)24-59(34)46)38-32(49)11-9-27(43(38)63)10-12-37(62)57-15-13-55(14-16-57)35-23-51-45(64)29-21-30(47)39(41(50)42(29)53-35)40-31(48)7-6-8-33(40)65-4/h5-12,21-22,24,63H,1,13-20,23H2,2-4H3,(H,51,64)(H,52,60)/b12-10+
• InChIKey: RZHWWRXGKVKPQU-ZRDIBKRKSA-N
• XLogP: 6.19
• TPSA: 164.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	910.35
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[7-[3-[(E)-3-[4-[7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl]piperazin-1-yl]-3-oxoprop-1-enyl]-6-fluoro-2-hydroxyphenyl]-6-methyl-3-(4-prop-2-enoylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]acetamide (CID 145285886) is N-[7-[3-[(E)-3-[4-[7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl]piperazin-1-yl]-3-oxoprop-1-enyl]-6-fluoro-2-hydroxyphenyl]-6-methyl-3-(4-prop-2-enoylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]acetamide.

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

The canonical SMILES for N-[7-[3-[(E)-3-[4-[7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl]piperazin-1-yl]-3-oxoprop-1-enyl]-6-fluoro-2-hydroxyphenyl]-6-methyl-3-(4-prop-2-enoylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]acetamide is C=CC(=O)N1CCN(c2c(NC(C)=O)nc3cc(-c4c(F)ccc(/C=C/C(=O)N5CCN(C6=Nc7c(cc(Cl)c(-c8c(F)cccc8OC)c7F)C(=O)NC6)CC5)c4O)c(C)cn23)CC1.

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

The InChIKey is RZHWWRXGKVKPQU-ZRDIBKRKSA-N. The full InChI is InChI=1S/C46H43ClF3N9O6/c1-5-36(61)56-17-19-58(20-18-56)46-44(52-26(3)60)54-34-22-28(25(2)24-59(34)46)38-32(49)11-9-27(43(38)63)10-12-37(62)57-15-13-55(14-16-57)35-23-51-45(64)29-21-30(47)39(41(50)42(29)53-35)40-31(48)7-6-8-33(40)65-4/h5-12,21-22,24,63H,1,13-20,23H2,2-4H3,(H,51,64)(H,52,60)/b12-10+.

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

N-[7-[3-[(E)-3-[4-[7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl]piperazin-1-yl]-3-oxoprop-1-enyl]-6-fluoro-2-hydroxyphenyl]-6-methyl-3-(4-prop-2-enoylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]acetamide has a molecular weight of 910.35 g/mol, XLogP of 6.19, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[3-[(E)-3-[4-[7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl]piperazin-1-yl]-3-oxoprop-1-enyl]-6-fluoro-2-hydroxyphenyl]-6-methyl-3-(4-prop-2-enoylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]acetamide is sourced from PubChem (CID 145285886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).