3-[1-[4,5-dichloro-3-[(3S)-3-[[3-[1-[4,5-dichloro-2-fluoro-3-[3-[[8-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-6-yl]amino]oxetan-3-yl]phenyl]propan-2-yl]-8-fluoro-4-oxoquinazolin-6-yl]amino]oxolan-3-yl]-2-fluorophenyl]propan-2-yl]-6-[[(3R)-3-(2,3-dichloro-6-fluorophenyl)oxolan-3-yl]amino]-8-fluoroquinazolin-4-one

C62H47Cl6F6N11O6 — CID 177346295

IUPAC3-[1-[4,5-dichloro-3-[(3S)-3-[[3-[1-[4,5-dichloro-2-fluoro-3-[3-[[8-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-6-yl]amino]oxetan-3-yl]phenyl]propan-2-yl]-8-fluoro-4-oxoquinazolin-6-yl]amino]oxolan-3-yl]-2-fluorophenyl]propan-2-yl]-6-[[(3R)-3-(2,3-dichloro-6-fluorophenyl)oxolan-3-yl]amino]-8-fluoroquinazolin-4-one
SMILESCC(Cc1cc(Cl)c(Cl)c(C2(Nc3cc(F)c4ncn(-c5ccn[nH]5)c(=O)c4c3)COC2)c1F)n1cnc2c(F)cc(N[C@]3(c4c(F)c(CC(C)n5cnc6c(F)cc(N[C@@]7(c8c(F)ccc(Cl)c8Cl)CCOC7)cc6c5=O)cc(Cl)c4Cl)CCOC3)cc2c1=O
InChIInChI=1S/C62H47Cl6F6N11O6/c1-28(83-25-75-54-35(57(83)86)15-32(18-42(54)70)79-60(6-9-89-21-60)46-41(69)4-3-38(63)49(46)66)11-30-13-39(64)50(67)47(52(30)73)61(7-10-90-22-61)80-33-16-36-55(43(71)19-33)76-26-84(58(36)87)29(2)12-31-14-40(65)51(68)48(53(31)74)62(23-91-24-62)81-34-17-37-56(44(72)20-34)77-27-85(59(37)88)45-5-8-78-82-45/h3-5,8,13-20,25-29,79-81H,6-7,9-12,21-24H2,1-2H3,(H,78,82)/t28?,29?,60-,61+/m0/s1
InChIKeyAHVMVYSPIOPAHG-GROWXJOXSA-N
MW1368.83 g/mol
LogP13.68
Rot. Bonds16

About 3-[1-[4,5-dichloro-3-[(3S)-3-[[3-[1-[4,5-dichloro-2-fluoro-3-[3-[[8-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-6-yl]amino]oxetan-3-yl]phenyl]propan-2-yl]-8-fluoro-4-oxoquinazolin-6-yl]amino]oxolan-3-yl]-2-fluorophenyl]propan-2-yl]-6-[[(3R)-3-(2,3-dichloro-6-fluorophenyl)oxolan-3-yl]amino]-8-fluoroquinazolin-4-one

3-[1-[4,5-dichloro-3-[(3S)-3-[[3-[1-[4,5-dichloro-2-fluoro-3-[3-[[8-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-6-yl]amino]oxetan-3-yl]phenyl]propan-2-yl]-8-fluoro-4-oxoquinazolin-6-yl]amino]oxolan-3-yl]-2-fluorophenyl]propan-2-yl]-6-[[(3R)-3-(2,3-dichloro-6-fluorophenyl)oxolan-3-yl]amino]-8-fluoroquinazolin-4-one (PubChem CID 177346295) has the molecular formula C62H47Cl6F6N11O6 and a molecular weight of 1368.83 g/mol. Its IUPAC name is 3-[1-[4,5-dichloro-3-[(3S)-3-[[3-[1-[4,5-dichloro-2-fluoro-3-[3-[[8-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-6-yl]amino]oxetan-3-yl]phenyl]propan-2-yl]-8-fluoro-4-oxoquinazolin-6-yl]amino]oxolan-3-yl]-2-fluorophenyl]propan-2-yl]-6-[[(3R)-3-(2,3-dichloro-6-fluorophenyl)oxolan-3-yl]amino]-8-fluoroquinazolin-4-one.

Molecular Properties

Compound Name3-[1-[4,5-dichloro-3-[(3S)-3-[[3-[1-[4,5-dichloro-2-fluoro-3-[3-[[8-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-6-yl]amino]oxetan-3-yl]phenyl]propan-2-yl]-8-fluoro-4-oxoquinazolin-6-yl]amino]oxolan-3-yl]-2-fluorophenyl]propan-2-yl]-6-[[(3R)-3-(2,3-dichloro-6-fluorophenyl)oxolan-3-yl]amino]-8-fluoroquinazolin-4-one
PubChem CID177346295
Molecular FormulaC62H47Cl6F6N11O6
Molecular Weight1368.83 g/mol
Exact Mass1365.17
IUPAC Name3-[1-[4,5-dichloro-3-[(3S)-3-[[3-[1-[4,5-dichloro-2-fluoro-3-[3-[[8-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-6-yl]amino]oxetan-3-yl]phenyl]propan-2-yl]-8-fluoro-4-oxoquinazolin-6-yl]amino]oxolan-3-yl]-2-fluorophenyl]propan-2-yl]-6-[[(3R)-3-(2,3-dichloro-6-fluorophenyl)oxolan-3-yl]amino]-8-fluoroquinazolin-4-one
SMILESCC(Cc1cc(Cl)c(Cl)c(C2(Nc3cc(F)c4ncn(-c5ccn[nH]5)c(=O)c4c3)COC2)c1F)n1cnc2c(F)cc(N[C@]3(c4c(F)c(CC(C)n5cnc6c(F)cc(N[C@@]7(c8c(F)ccc(Cl)c8Cl)CCOC7)cc6c5=O)cc(Cl)c4Cl)CCOC3)cc2c1=O
InChIInChI=1S/C62H47Cl6F6N11O6/c1-28(83-25-75-54-35(57(83)86)15-32(18-42(54)70)79-60(6-9-89-21-60)46-41(69)4-3-38(63)49(46)66)11-30-13-39(64)50(67)47(52(30)73)61(7-10-90-22-61)80-33-16-36-55(43(71)19-33)76-26-84(58(36)87)29(2)12-31-14-40(65)51(68)48(53(31)74)62(23-91-24-62)81-34-17-37-56(44(72)20-34)77-27-85(59(37)88)45-5-8-78-82-45/h3-5,8,13-20,25-29,79-81H,6-7,9-12,21-24H2,1-2H3,(H,78,82)/t28?,29?,60-,61+/m0/s1
InChIKeyAHVMVYSPIOPAHG-GROWXJOXSA-N
XLogP13.68
TPSA197.13 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001368.83
LogP ≤ 513.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 3-[1-[4,5-dichloro-3-[(3S)-3-[[3-[1-[4,5-dichloro-2-fluoro-3-[3-[[8-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-6-yl]amino]oxetan-3-yl]phenyl]propan-2-yl]-8-fluoro-4-oxoquinazolin-6-yl]amino]oxolan-3-yl]-2-fluorophenyl]propan-2-yl]-6-[[(3R)-3-(2,3-dichloro-6-fluorophenyl)oxolan-3-yl]amino]-8-fluoroquinazolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4,5-dichloro-3-[(3S)-3-[[3-[1-[4,5-dichloro-2-fluoro-3-[3-[[8-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-6-yl]amino]oxetan-3-yl]phenyl]propan-2-yl]-8-fluoro-4-oxoquinazolin-6-yl]amino]oxolan-3-yl]-2-fluorophenyl]propan-2-yl]-6-[[(3R)-3-(2,3-dichloro-6-fluorophenyl)oxolan-3-yl]amino]-8-fluoroquinazolin-4-one?
The IUPAC name of 3-[1-[4,5-dichloro-3-[(3S)-3-[[3-[1-[4,5-dichloro-2-fluoro-3-[3-[[8-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-6-yl]amino]oxetan-3-yl]phenyl]propan-2-yl]-8-fluoro-4-oxoquinazolin-6-yl]amino]oxolan-3-yl]-2-fluorophenyl]propan-2-yl]-6-[[(3R)-3-(2,3-dichloro-6-fluorophenyl)oxolan-3-yl]amino]-8-fluoroquinazolin-4-one (CID 177346295) is 3-[1-[4,5-dichloro-3-[(3S)-3-[[3-[1-[4,5-dichloro-2-fluoro-3-[3-[[8-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-6-yl]amino]oxetan-3-yl]phenyl]propan-2-yl]-8-fluoro-4-oxoquinazolin-6-yl]amino]oxolan-3-yl]-2-fluorophenyl]propan-2-yl]-6-[[(3R)-3-(2,3-dichloro-6-fluorophenyl)oxolan-3-yl]amino]-8-fluoroquinazolin-4-one.
What is the SMILES notation for 3-[1-[4,5-dichloro-3-[(3S)-3-[[3-[1-[4,5-dichloro-2-fluoro-3-[3-[[8-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-6-yl]amino]oxetan-3-yl]phenyl]propan-2-yl]-8-fluoro-4-oxoquinazolin-6-yl]amino]oxolan-3-yl]-2-fluorophenyl]propan-2-yl]-6-[[(3R)-3-(2,3-dichloro-6-fluorophenyl)oxolan-3-yl]amino]-8-fluoroquinazolin-4-one?
The canonical SMILES for 3-[1-[4,5-dichloro-3-[(3S)-3-[[3-[1-[4,5-dichloro-2-fluoro-3-[3-[[8-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-6-yl]amino]oxetan-3-yl]phenyl]propan-2-yl]-8-fluoro-4-oxoquinazolin-6-yl]amino]oxolan-3-yl]-2-fluorophenyl]propan-2-yl]-6-[[(3R)-3-(2,3-dichloro-6-fluorophenyl)oxolan-3-yl]amino]-8-fluoroquinazolin-4-one is CC(Cc1cc(Cl)c(Cl)c(C2(Nc3cc(F)c4ncn(-c5ccn[nH]5)c(=O)c4c3)COC2)c1F)n1cnc2c(F)cc(N[C@]3(c4c(F)c(CC(C)n5cnc6c(F)cc(N[C@@]7(c8c(F)ccc(Cl)c8Cl)CCOC7)cc6c5=O)cc(Cl)c4Cl)CCOC3)cc2c1=O.
What is the InChIKey of 3-[1-[4,5-dichloro-3-[(3S)-3-[[3-[1-[4,5-dichloro-2-fluoro-3-[3-[[8-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-6-yl]amino]oxetan-3-yl]phenyl]propan-2-yl]-8-fluoro-4-oxoquinazolin-6-yl]amino]oxolan-3-yl]-2-fluorophenyl]propan-2-yl]-6-[[(3R)-3-(2,3-dichloro-6-fluorophenyl)oxolan-3-yl]amino]-8-fluoroquinazolin-4-one?
The InChIKey is AHVMVYSPIOPAHG-GROWXJOXSA-N. The full InChI is InChI=1S/C62H47Cl6F6N11O6/c1-28(83-25-75-54-35(57(83)86)15-32(18-42(54)70)79-60(6-9-89-21-60)46-41(69)4-3-38(63)49(46)66)11-30-13-39(64)50(67)47(52(30)73)61(7-10-90-22-61)80-33-16-36-55(43(71)19-33)76-26-84(58(36)87)29(2)12-31-14-40(65)51(68)48(53(31)74)62(23-91-24-62)81-34-17-37-56(44(72)20-34)77-27-85(59(37)88)45-5-8-78-82-45/h3-5,8,13-20,25-29,79-81H,6-7,9-12,21-24H2,1-2H3,(H,78,82)/t28?,29?,60-,61+/m0/s1.
What are the key properties of 3-[1-[4,5-dichloro-3-[(3S)-3-[[3-[1-[4,5-dichloro-2-fluoro-3-[3-[[8-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-6-yl]amino]oxetan-3-yl]phenyl]propan-2-yl]-8-fluoro-4-oxoquinazolin-6-yl]amino]oxolan-3-yl]-2-fluorophenyl]propan-2-yl]-6-[[(3R)-3-(2,3-dichloro-6-fluorophenyl)oxolan-3-yl]amino]-8-fluoroquinazolin-4-one?
3-[1-[4,5-dichloro-3-[(3S)-3-[[3-[1-[4,5-dichloro-2-fluoro-3-[3-[[8-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-6-yl]amino]oxetan-3-yl]phenyl]propan-2-yl]-8-fluoro-4-oxoquinazolin-6-yl]amino]oxolan-3-yl]-2-fluorophenyl]propan-2-yl]-6-[[(3R)-3-(2,3-dichloro-6-fluorophenyl)oxolan-3-yl]amino]-8-fluoroquinazolin-4-one has a molecular weight of 1368.83 g/mol, XLogP of 13.68, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4,5-dichloro-3-[(3S)-3-[[3-[1-[4,5-dichloro-2-fluoro-3-[3-[[8-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-6-yl]amino]oxetan-3-yl]phenyl]propan-2-yl]-8-fluoro-4-oxoquinazolin-6-yl]amino]oxolan-3-yl]-2-fluorophenyl]propan-2-yl]-6-[[(3R)-3-(2,3-dichloro-6-fluorophenyl)oxolan-3-yl]amino]-8-fluoroquinazolin-4-one is sourced from PubChem (CID 177346295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).