(2E,4E,6Z)-6-chloro-2-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propoxy]quinazolin-7-yl]-7-cyclopropylocta-2,4,6-trien-4-ol

C34H42Cl2FN5O3 — CID 170400884

IUPAC(2E,4E,6Z)-6-chloro-2-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propoxy]quinazolin-7-yl]-7-cyclopropylocta-2,4,6-trien-4-ol
SMILESC/C(=C(Cl)\C=C(O)/C=C(\C)c1c(Cl)cc2c(N3CC4CCC(C3)N4)nc(OCCCN3C4CCC3COC4)nc2c1F)C1CC1
InChIInChI=1S/C34H42Cl2FN5O3/c1-19(12-26(43)13-28(35)20(2)21-4-5-21)30-29(36)14-27-32(31(30)37)39-34(40-33(27)41-15-22-6-7-23(16-41)38-22)45-11-3-10-42-24-8-9-25(42)18-44-17-24/h12-14,21-25,38,43H,3-11,15-18H2,1-2H3/b19-12+,26-13+,28-20-
InChIKeyXSMSKBDQODLPHF-LWGOVCLVSA-N
MW658.65 g/mol
LogP6.76
Rot. Bonds10

About (2E,4E,6Z)-6-chloro-2-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propoxy]quinazolin-7-yl]-7-cyclopropylocta-2,4,6-trien-4-ol

(2E,4E,6Z)-6-chloro-2-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propoxy]quinazolin-7-yl]-7-cyclopropylocta-2,4,6-trien-4-ol (PubChem CID 170400884) has the molecular formula C34H42Cl2FN5O3 and a molecular weight of 658.65 g/mol. Its IUPAC name is (2E,4E,6Z)-6-chloro-2-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propoxy]quinazolin-7-yl]-7-cyclopropylocta-2,4,6-trien-4-ol.

Molecular Properties

Compound Name(2E,4E,6Z)-6-chloro-2-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propoxy]quinazolin-7-yl]-7-cyclopropylocta-2,4,6-trien-4-ol
PubChem CID170400884
Molecular FormulaC34H42Cl2FN5O3
Molecular Weight658.65 g/mol
Exact Mass657.26
IUPAC Name(2E,4E,6Z)-6-chloro-2-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propoxy]quinazolin-7-yl]-7-cyclopropylocta-2,4,6-trien-4-ol
SMILESC/C(=C(Cl)\C=C(O)/C=C(\C)c1c(Cl)cc2c(N3CC4CCC(C3)N4)nc(OCCCN3C4CCC3COC4)nc2c1F)C1CC1
InChIInChI=1S/C34H42Cl2FN5O3/c1-19(12-26(43)13-28(35)20(2)21-4-5-21)30-29(36)14-27-32(31(30)37)39-34(40-33(27)41-15-22-6-7-23(16-41)38-22)45-11-3-10-42-24-8-9-25(42)18-44-17-24/h12-14,21-25,38,43H,3-11,15-18H2,1-2H3/b19-12+,26-13+,28-20-
InChIKeyXSMSKBDQODLPHF-LWGOVCLVSA-N
XLogP6.76
TPSA82.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.65
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E,6Z)-6-chloro-2-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propoxy]quinazolin-7-yl]-7-cyclopropylocta-2,4,6-trien-4-ol with MolForge

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Related Compounds

(1E,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propoxy]quinazolin-7-yl]-1-phenylbuta-1,3-dien-2-amine
CID 170409176
(1E,3E)-4-[2-[3-(azetidin-1-yl)propoxy]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol
CID 170408235
[(1Z,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2R)-2-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propoxy]quinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-yl]boronic acid
CID 174154070
(1E,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-(dimethylamino)propoxy]-8-fluoroquinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol
CID 170407956
4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethoxy]quinazolin-7-yl]naphthalen-2-ol
CID 175961530
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[3-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)propoxy]quinazolin-7-yl]-3-fluoronaphthalen-2-ol
CID 170397328
8-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxypropyl]-3-oxa-8-azabicyclo[3.2.1]octane
CID 170102852
8-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-methylnaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxypropyl]-3-oxa-8-azabicyclo[3.2.1]octane
CID 170113359
(1E,3E)-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propoxy]-6,8-difluoroquinazolin-7-yl]-1-(3-ethyl-2-methylphenyl)penta-1,3-dien-2-ol
CID 170409511
2-[3-(2-azabicyclo[2.2.2]octan-2-yl)propoxy]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(2-fluoronaphthalen-1-yl)quinazoline
CID 170088924
8-[3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(7-fluoronaphthalen-1-yl)quinazolin-2-yl]oxy-2-methylpropyl]-3-oxa-8-azabicyclo[3.2.1]octane
CID 170095248
4-[6-chloro-2-[(2R)-2-cyclopropyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 170387298

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6Z)-6-chloro-2-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propoxy]quinazolin-7-yl]-7-cyclopropylocta-2,4,6-trien-4-ol?
The IUPAC name of (2E,4E,6Z)-6-chloro-2-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propoxy]quinazolin-7-yl]-7-cyclopropylocta-2,4,6-trien-4-ol (CID 170400884) is (2E,4E,6Z)-6-chloro-2-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propoxy]quinazolin-7-yl]-7-cyclopropylocta-2,4,6-trien-4-ol.
What is the SMILES notation for (2E,4E,6Z)-6-chloro-2-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propoxy]quinazolin-7-yl]-7-cyclopropylocta-2,4,6-trien-4-ol?
The canonical SMILES for (2E,4E,6Z)-6-chloro-2-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propoxy]quinazolin-7-yl]-7-cyclopropylocta-2,4,6-trien-4-ol is C/C(=C(Cl)\C=C(O)/C=C(\C)c1c(Cl)cc2c(N3CC4CCC(C3)N4)nc(OCCCN3C4CCC3COC4)nc2c1F)C1CC1.
What is the InChIKey of (2E,4E,6Z)-6-chloro-2-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propoxy]quinazolin-7-yl]-7-cyclopropylocta-2,4,6-trien-4-ol?
The InChIKey is XSMSKBDQODLPHF-LWGOVCLVSA-N. The full InChI is InChI=1S/C34H42Cl2FN5O3/c1-19(12-26(43)13-28(35)20(2)21-4-5-21)30-29(36)14-27-32(31(30)37)39-34(40-33(27)41-15-22-6-7-23(16-41)38-22)45-11-3-10-42-24-8-9-25(42)18-44-17-24/h12-14,21-25,38,43H,3-11,15-18H2,1-2H3/b19-12+,26-13+,28-20-.
What are the key properties of (2E,4E,6Z)-6-chloro-2-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propoxy]quinazolin-7-yl]-7-cyclopropylocta-2,4,6-trien-4-ol?
(2E,4E,6Z)-6-chloro-2-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propoxy]quinazolin-7-yl]-7-cyclopropylocta-2,4,6-trien-4-ol has a molecular weight of 658.65 g/mol, XLogP of 6.76, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6Z)-6-chloro-2-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propoxy]quinazolin-7-yl]-7-cyclopropylocta-2,4,6-trien-4-ol is sourced from PubChem (CID 170400884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).