(1E,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-7-yl]-1-phenylbuta-1,3-dien-2-ol

C34H39ClFN5O3 — CID 170117058

IUPAC(1E,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-7-yl]-1-phenylbuta-1,3-dien-2-ol
SMILESOC(/C=C/c1c(Cl)cc2c(N3CC4CCC(C3)N4)nc(OCCCN3CCC4(CC3)COC4)nc2c1F)=C/c1ccccc1
InChIInChI=1S/C34H39ClFN5O3/c35-29-18-28-31(30(36)27(29)10-9-26(42)17-23-5-2-1-3-6-23)38-33(39-32(28)41-19-24-7-8-25(20-41)37-24)44-16-4-13-40-14-11-34(12-15-40)21-43-22-34/h1-3,5-6,9-10,17-18,24-25,37,42H,4,7-8,11-16,19-22H2/b10-9+,26-17+
InChIKeyWSLVIFXROIAVEF-NYXNPACISA-N
MW620.17 g/mol
LogP5.86
Rot. Bonds9

About (1E,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-7-yl]-1-phenylbuta-1,3-dien-2-ol

(1E,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-7-yl]-1-phenylbuta-1,3-dien-2-ol (PubChem CID 170117058) has the molecular formula C34H39ClFN5O3 and a molecular weight of 620.17 g/mol. Its IUPAC name is (1E,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-7-yl]-1-phenylbuta-1,3-dien-2-ol.

Molecular Properties

Compound Name(1E,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-7-yl]-1-phenylbuta-1,3-dien-2-ol
PubChem CID170117058
Molecular FormulaC34H39ClFN5O3
Molecular Weight620.17 g/mol
Exact Mass619.27
IUPAC Name(1E,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-7-yl]-1-phenylbuta-1,3-dien-2-ol
SMILESOC(/C=C/c1c(Cl)cc2c(N3CC4CCC(C3)N4)nc(OCCCN3CCC4(CC3)COC4)nc2c1F)=C/c1ccccc1
InChIInChI=1S/C34H39ClFN5O3/c35-29-18-28-31(30(36)27(29)10-9-26(42)17-23-5-2-1-3-6-23)38-33(39-32(28)41-19-24-7-8-25(20-41)37-24)44-16-4-13-40-14-11-34(12-15-40)21-43-22-34/h1-3,5-6,9-10,17-18,24-25,37,42H,4,7-8,11-16,19-22H2/b10-9+,26-17+
InChIKeyWSLVIFXROIAVEF-NYXNPACISA-N
XLogP5.86
TPSA82.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.17
LogP ≤ 55.86
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'}

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Frequently Asked Questions

What is the IUPAC name of (1E,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-7-yl]-1-phenylbuta-1,3-dien-2-ol?
The IUPAC name of (1E,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-7-yl]-1-phenylbuta-1,3-dien-2-ol (CID 170117058) is (1E,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-7-yl]-1-phenylbuta-1,3-dien-2-ol.
What is the SMILES notation for (1E,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-7-yl]-1-phenylbuta-1,3-dien-2-ol?
The canonical SMILES for (1E,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-7-yl]-1-phenylbuta-1,3-dien-2-ol is OC(/C=C/c1c(Cl)cc2c(N3CC4CCC(C3)N4)nc(OCCCN3CCC4(CC3)COC4)nc2c1F)=C/c1ccccc1.
What is the InChIKey of (1E,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-7-yl]-1-phenylbuta-1,3-dien-2-ol?
The InChIKey is WSLVIFXROIAVEF-NYXNPACISA-N. The full InChI is InChI=1S/C34H39ClFN5O3/c35-29-18-28-31(30(36)27(29)10-9-26(42)17-23-5-2-1-3-6-23)38-33(39-32(28)41-19-24-7-8-25(20-41)37-24)44-16-4-13-40-14-11-34(12-15-40)21-43-22-34/h1-3,5-6,9-10,17-18,24-25,37,42H,4,7-8,11-16,19-22H2/b10-9+,26-17+.
What are the key properties of (1E,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-7-yl]-1-phenylbuta-1,3-dien-2-ol?
(1E,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-7-yl]-1-phenylbuta-1,3-dien-2-ol has a molecular weight of 620.17 g/mol, XLogP of 5.86, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-7-yl]-1-phenylbuta-1,3-dien-2-ol is sourced from PubChem (CID 170117058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).