4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol

C35H33F2N5O2 — CID 172637179

IUPAC4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol
SMILESC#Cc1cccc2cc(O)cc(-c3c(F)cc4c(N5CC6CCC(C5)N6)nc(OCC56CCCN5CC(=C)C6)nc4c3F)c12
InChIInChI=1S/C35H33F2N5O2/c1-3-21-6-4-7-22-12-25(43)13-26(29(21)22)30-28(36)14-27-32(31(30)37)39-34(40-33(27)41-17-23-8-9-24(18-41)38-23)44-19-35-10-5-11-42(35)16-20(2)15-35/h1,4,6-7,12-14,23-24,38,43H,2,5,8-11,15-19H2
InChIKeyATJAYCWNRYSMBL-UHFFFAOYSA-N
MW593.68 g/mol
LogP5.53
Rot. Bonds5

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol (PubChem CID 172637179) has the molecular formula C35H33F2N5O2 and a molecular weight of 593.68 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol.

Molecular Properties

Compound Name4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol
PubChem CID172637179
Molecular FormulaC35H33F2N5O2
Molecular Weight593.68 g/mol
Exact Mass593.26
IUPAC Name4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol
SMILESC#Cc1cccc2cc(O)cc(-c3c(F)cc4c(N5CC6CCC(C5)N6)nc(OCC56CCCN5CC(=C)C6)nc4c3F)c12
InChIInChI=1S/C35H33F2N5O2/c1-3-21-6-4-7-22-12-25(43)13-26(29(21)22)30-28(36)14-27-32(31(30)37)39-34(40-33(27)41-17-23-8-9-24(18-41)38-23)44-19-35-10-5-11-42(35)16-20(2)15-35/h1,4,6-7,12-14,23-24,38,43H,2,5,8-11,15-19H2
InChIKeyATJAYCWNRYSMBL-UHFFFAOYSA-N
XLogP5.53
TPSA73.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.68
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol?
The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol (CID 172637179) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol.
What is the SMILES notation for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol?
The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol is C#Cc1cccc2cc(O)cc(-c3c(F)cc4c(N5CC6CCC(C5)N6)nc(OCC56CCCN5CC(=C)C6)nc4c3F)c12.
What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol?
The InChIKey is ATJAYCWNRYSMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F2N5O2/c1-3-21-6-4-7-22-12-25(43)13-26(29(21)22)30-28(36)14-27-32(31(30)37)39-34(40-33(27)41-17-23-8-9-24(18-41)38-23)44-19-35-10-5-11-42(35)16-20(2)15-35/h1,4,6-7,12-14,23-24,38,43H,2,5,8-11,15-19H2.
What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol?
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol has a molecular weight of 593.68 g/mol, XLogP of 5.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol is sourced from PubChem (CID 172637179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).