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

C91H73F4N17O9 — CID 147179119

IUPAC8-cyclopropyl-4-[[4-[2-[5-[[7-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-2-[5-[[7-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-5-yl]methyl-methylamino]-2-pyridinyl]-3H-imidazo[4,5-b]pyridin-6-yl]oxy]-2-pyridinyl]-3H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCN(Cc1cc(-c2cccc(N3CCOc4cc(C5CC5)cc(F)c4C3=O)c2CO)c2[nH]c(-c3cnn(C)c3)nc2n1)c1ccc(-c2nc3c(-c4cccc(N5CCOc6cc(C7CC7)cc(F)c6C5=O)c4CO)c(Oc4ccc(-c5nc6c(-c7ccc(CN8CCOc9cc(C%10CC%10)cc(F)c9C8=O)c(F)c7)ccnc6[nH]5)nc4)cnc3[nH]2)nc1
InChIInChI=1S/C91H73F4N17O9/c1-108(43-55-36-61(81-88(101-55)105-83(102-81)54-37-100-109(2)41-54)59-5-3-7-70(62(59)44-113)111-24-27-119-73-34-52(47-11-12-47)31-66(94)78(73)90(111)116)56-17-19-68(97-38-56)85-104-82-76(60-6-4-8-71(63(60)45-114)112-25-28-120-74-35-53(48-13-14-48)32-67(95)79(74)91(112)117)75(40-99-87(82)107-85)121-57-18-20-69(98-39-57)84-103-80-58(21-22-96-86(80)106-84)49-15-16-50(64(92)29-49)42-110-23-26-118-72-33-51(46-9-10-46)30-65(93)77(72)89(110)115/h3-8,15-22,29-41,46-48,113-114H,9-14,23-28,42-45H2,1-2H3,(H,96,103,106)(H,99,104,107)(H,101,102,105)
InChIKeyBZFNFEOUBADRDQ-UHFFFAOYSA-N
MW1624.69 g/mol
LogP15.74
Rot. Bonds20

About 8-cyclopropyl-4-[[4-[2-[5-[[7-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-2-[5-[[7-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-5-yl]methyl-methylamino]-2-pyridinyl]-3H-imidazo[4,5-b]pyridin-6-yl]oxy]-2-pyridinyl]-3H-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-[5-[[7-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-2-[5-[[7-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-5-yl]methyl-methylamino]-2-pyridinyl]-3H-imidazo[4,5-b]pyridin-6-yl]oxy]-2-pyridinyl]-3H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 147179119) has the molecular formula C91H73F4N17O9 and a molecular weight of 1624.69 g/mol. Its IUPAC name is 8-cyclopropyl-4-[[4-[2-[5-[[7-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-2-[5-[[7-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-5-yl]methyl-methylamino]-2-pyridinyl]-3H-imidazo[4,5-b]pyridin-6-yl]oxy]-2-pyridinyl]-3H-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-[5-[[7-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-2-[5-[[7-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-5-yl]methyl-methylamino]-2-pyridinyl]-3H-imidazo[4,5-b]pyridin-6-yl]oxy]-2-pyridinyl]-3H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID147179119
Molecular FormulaC91H73F4N17O9
Molecular Weight1624.69 g/mol
Exact Mass1623.57
IUPAC Name8-cyclopropyl-4-[[4-[2-[5-[[7-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-2-[5-[[7-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-5-yl]methyl-methylamino]-2-pyridinyl]-3H-imidazo[4,5-b]pyridin-6-yl]oxy]-2-pyridinyl]-3H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCN(Cc1cc(-c2cccc(N3CCOc4cc(C5CC5)cc(F)c4C3=O)c2CO)c2[nH]c(-c3cnn(C)c3)nc2n1)c1ccc(-c2nc3c(-c4cccc(N5CCOc6cc(C7CC7)cc(F)c6C5=O)c4CO)c(Oc4ccc(-c5nc6c(-c7ccc(CN8CCOc9cc(C%10CC%10)cc(F)c9C8=O)c(F)c7)ccnc6[nH]5)nc4)cnc3[nH]2)nc1
InChIInChI=1S/C91H73F4N17O9/c1-108(43-55-36-61(81-88(101-55)105-83(102-81)54-37-100-109(2)41-54)59-5-3-7-70(62(59)44-113)111-24-27-119-73-34-52(47-11-12-47)31-66(94)78(73)90(111)116)56-17-19-68(97-38-56)85-104-82-76(60-6-4-8-71(63(60)45-114)112-25-28-120-74-35-53(48-13-14-48)32-67(95)79(74)91(112)117)75(40-99-87(82)107-85)121-57-18-20-69(98-39-57)84-103-80-58(21-22-96-86(80)106-84)49-15-16-50(64(92)29-49)42-110-23-26-118-72-33-51(46-9-10-46)30-65(93)77(72)89(110)115/h3-8,15-22,29-41,46-48,113-114H,9-14,23-28,42-45H2,1-2H3,(H,96,103,106)(H,99,104,107)(H,101,102,105)
InChIKeyBZFNFEOUBADRDQ-UHFFFAOYSA-N
XLogP15.74
TPSA309.86 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001624.69
LogP ≤ 515.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Analyze 8-cyclopropyl-4-[[4-[2-[5-[[7-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-2-[5-[[7-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-5-yl]methyl-methylamino]-2-pyridinyl]-3H-imidazo[4,5-b]pyridin-6-yl]oxy]-2-pyridinyl]-3H-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-[5-[[7-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-2-[5-[[7-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-5-yl]methyl-methylamino]-2-pyridinyl]-3H-imidazo[4,5-b]pyridin-6-yl]oxy]-2-pyridinyl]-3H-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-[5-[[7-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-2-[5-[[7-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-5-yl]methyl-methylamino]-2-pyridinyl]-3H-imidazo[4,5-b]pyridin-6-yl]oxy]-2-pyridinyl]-3H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one (CID 147179119) is 8-cyclopropyl-4-[[4-[2-[5-[[7-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-2-[5-[[7-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-5-yl]methyl-methylamino]-2-pyridinyl]-3H-imidazo[4,5-b]pyridin-6-yl]oxy]-2-pyridinyl]-3H-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-[5-[[7-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-2-[5-[[7-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-5-yl]methyl-methylamino]-2-pyridinyl]-3H-imidazo[4,5-b]pyridin-6-yl]oxy]-2-pyridinyl]-3H-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-[5-[[7-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-2-[5-[[7-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-5-yl]methyl-methylamino]-2-pyridinyl]-3H-imidazo[4,5-b]pyridin-6-yl]oxy]-2-pyridinyl]-3H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one is CN(Cc1cc(-c2cccc(N3CCOc4cc(C5CC5)cc(F)c4C3=O)c2CO)c2[nH]c(-c3cnn(C)c3)nc2n1)c1ccc(-c2nc3c(-c4cccc(N5CCOc6cc(C7CC7)cc(F)c6C5=O)c4CO)c(Oc4ccc(-c5nc6c(-c7ccc(CN8CCOc9cc(C%10CC%10)cc(F)c9C8=O)c(F)c7)ccnc6[nH]5)nc4)cnc3[nH]2)nc1.
What is the InChIKey of 8-cyclopropyl-4-[[4-[2-[5-[[7-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-2-[5-[[7-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-5-yl]methyl-methylamino]-2-pyridinyl]-3H-imidazo[4,5-b]pyridin-6-yl]oxy]-2-pyridinyl]-3H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is BZFNFEOUBADRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H73F4N17O9/c1-108(43-55-36-61(81-88(101-55)105-83(102-81)54-37-100-109(2)41-54)59-5-3-7-70(62(59)44-113)111-24-27-119-73-34-52(47-11-12-47)31-66(94)78(73)90(111)116)56-17-19-68(97-38-56)85-104-82-76(60-6-4-8-71(63(60)45-114)112-25-28-120-74-35-53(48-13-14-48)32-67(95)79(74)91(112)117)75(40-99-87(82)107-85)121-57-18-20-69(98-39-57)84-103-80-58(21-22-96-86(80)106-84)49-15-16-50(64(92)29-49)42-110-23-26-118-72-33-51(46-9-10-46)30-65(93)77(72)89(110)115/h3-8,15-22,29-41,46-48,113-114H,9-14,23-28,42-45H2,1-2H3,(H,96,103,106)(H,99,104,107)(H,101,102,105).
What are the key properties of 8-cyclopropyl-4-[[4-[2-[5-[[7-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-2-[5-[[7-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-5-yl]methyl-methylamino]-2-pyridinyl]-3H-imidazo[4,5-b]pyridin-6-yl]oxy]-2-pyridinyl]-3H-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-[5-[[7-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-2-[5-[[7-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-5-yl]methyl-methylamino]-2-pyridinyl]-3H-imidazo[4,5-b]pyridin-6-yl]oxy]-2-pyridinyl]-3H-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 1624.69 g/mol, XLogP of 15.74, 20 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopropyl-4-[[4-[2-[5-[[7-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-2-[5-[[7-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-5-yl]methyl-methylamino]-2-pyridinyl]-3H-imidazo[4,5-b]pyridin-6-yl]oxy]-2-pyridinyl]-3H-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 147179119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).