8-cyclopropyl-4-[[4-[2-[1-[[7-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one

C65H58F3N13O5 — CID 166864852

IUPAC8-cyclopropyl-4-[[4-[2-[1-[[7-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCN1CCN(Cc2ccc(-c3nc4ncc(Cn5cc(-c6nc7nccc(-c8ccc(CN9CCOc%10cc(C%11CC%11)cc(F)c%10C9=O)c(F)c8)c7[nH]6)cn5)c(-c5cccc(N6CCOc7cc(C8CC8)cc(F)c7C6=O)c5CO)c4[nH]3)nc2)CC1
InChIInChI=1S/C65H58F3N13O5/c1-77-15-17-78(18-16-77)31-36-5-12-51(70-28-36)61-74-59-55(46-3-2-4-52(47(46)35-82)81-20-22-86-54-27-42(38-8-9-38)25-50(68)57(54)65(81)84)43(29-71-63(59)76-61)33-80-34-44(30-72-80)60-73-58-45(13-14-69-62(58)75-60)39-10-11-40(48(66)23-39)32-79-19-21-85-53-26-41(37-6-7-37)24-49(67)56(53)64(79)83/h2-5,10-14,23-30,34,37-38,82H,6-9,15-22,31-33,35H2,1H3,(H,69,73,75)(H,71,74,76)
InChIKeyYONXLDFZAXYGTN-UHFFFAOYSA-N
MW1158.26 g/mol
LogP10.02
Rot. Bonds14

About 8-cyclopropyl-4-[[4-[2-[1-[[7-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one

8-cyclopropyl-4-[[4-[2-[1-[[7-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 166864852) has the molecular formula C65H58F3N13O5 and a molecular weight of 1158.26 g/mol. Its IUPAC name is 8-cyclopropyl-4-[[4-[2-[1-[[7-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name8-cyclopropyl-4-[[4-[2-[1-[[7-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID166864852
Molecular FormulaC65H58F3N13O5
Molecular Weight1158.26 g/mol
Exact Mass1157.46
IUPAC Name8-cyclopropyl-4-[[4-[2-[1-[[7-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCN1CCN(Cc2ccc(-c3nc4ncc(Cn5cc(-c6nc7nccc(-c8ccc(CN9CCOc%10cc(C%11CC%11)cc(F)c%10C9=O)c(F)c8)c7[nH]6)cn5)c(-c5cccc(N6CCOc7cc(C8CC8)cc(F)c7C6=O)c5CO)c4[nH]3)nc2)CC1
InChIInChI=1S/C65H58F3N13O5/c1-77-15-17-78(18-16-77)31-36-5-12-51(70-28-36)61-74-59-55(46-3-2-4-52(47(46)35-82)81-20-22-86-54-27-42(38-8-9-38)25-50(68)57(54)65(81)84)43(29-71-63(59)76-61)33-80-34-44(30-72-80)60-73-58-45(13-14-69-62(58)75-60)39-10-11-40(48(66)23-39)32-79-19-21-85-53-26-41(37-6-7-37)24-49(67)56(53)64(79)83/h2-5,10-14,23-30,34,37-38,82H,6-9,15-22,31-33,35H2,1H3,(H,69,73,75)(H,71,74,76)
InChIKeyYONXLDFZAXYGTN-UHFFFAOYSA-N
XLogP10.02
TPSA199.64 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001158.26
LogP ≤ 510.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 8-cyclopropyl-4-[[4-[2-[1-[[7-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopropyl-4-[[4-[2-[1-[[7-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 8-cyclopropyl-4-[[4-[2-[1-[[7-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one (CID 166864852) is 8-cyclopropyl-4-[[4-[2-[1-[[7-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 8-cyclopropyl-4-[[4-[2-[1-[[7-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 8-cyclopropyl-4-[[4-[2-[1-[[7-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one is CN1CCN(Cc2ccc(-c3nc4ncc(Cn5cc(-c6nc7nccc(-c8ccc(CN9CCOc%10cc(C%11CC%11)cc(F)c%10C9=O)c(F)c8)c7[nH]6)cn5)c(-c5cccc(N6CCOc7cc(C8CC8)cc(F)c7C6=O)c5CO)c4[nH]3)nc2)CC1.
What is the InChIKey of 8-cyclopropyl-4-[[4-[2-[1-[[7-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is YONXLDFZAXYGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H58F3N13O5/c1-77-15-17-78(18-16-77)31-36-5-12-51(70-28-36)61-74-59-55(46-3-2-4-52(47(46)35-82)81-20-22-86-54-27-42(38-8-9-38)25-50(68)57(54)65(81)84)43(29-71-63(59)76-61)33-80-34-44(30-72-80)60-73-58-45(13-14-69-62(58)75-60)39-10-11-40(48(66)23-39)32-79-19-21-85-53-26-41(37-6-7-37)24-49(67)56(53)64(79)83/h2-5,10-14,23-30,34,37-38,82H,6-9,15-22,31-33,35H2,1H3,(H,69,73,75)(H,71,74,76).
What are the key properties of 8-cyclopropyl-4-[[4-[2-[1-[[7-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one?
8-cyclopropyl-4-[[4-[2-[1-[[7-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 1158.26 g/mol, XLogP of 10.02, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopropyl-4-[[4-[2-[1-[[7-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 166864852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).