4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethylamino]quinazolin-7-yl]naphthalen-2-ol

C30H29ClFN7O — CID 166460629

IUPAC4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethylamino]quinazolin-7-yl]naphthalen-2-ol
SMILESCn1ccnc1CCNc1nc(N2C3CCC2CNC3)c2cc(Cl)c(-c3cc(O)cc4ccccc34)c(F)c2n1
InChIInChI=1S/C30H29ClFN7O/c1-38-11-10-34-25(38)8-9-35-30-36-28-23(29(37-30)39-18-6-7-19(39)16-33-15-18)14-24(31)26(27(28)32)22-13-20(40)12-17-4-2-3-5-21(17)22/h2-5,10-14,18-19,33,40H,6-9,15-16H2,1H3,(H,35,36,37)
InChIKeyCJUWKZOKDBSNSV-UHFFFAOYSA-N
MW558.06 g/mol
LogP5.28
Rot. Bonds6

About 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethylamino]quinazolin-7-yl]naphthalen-2-ol

4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethylamino]quinazolin-7-yl]naphthalen-2-ol (PubChem CID 166460629) has the molecular formula C30H29ClFN7O and a molecular weight of 558.06 g/mol. Its IUPAC name is 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethylamino]quinazolin-7-yl]naphthalen-2-ol.

Molecular Properties

Compound Name4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethylamino]quinazolin-7-yl]naphthalen-2-ol
PubChem CID166460629
Molecular FormulaC30H29ClFN7O
Molecular Weight558.06 g/mol
Exact Mass557.21
IUPAC Name4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethylamino]quinazolin-7-yl]naphthalen-2-ol
SMILESCn1ccnc1CCNc1nc(N2C3CCC2CNC3)c2cc(Cl)c(-c3cc(O)cc4ccccc34)c(F)c2n1
InChIInChI=1S/C30H29ClFN7O/c1-38-11-10-34-25(38)8-9-35-30-36-28-23(29(37-30)39-18-6-7-19(39)16-33-15-18)14-24(31)26(27(28)32)22-13-20(40)12-17-4-2-3-5-21(17)22/h2-5,10-14,18-19,33,40H,6-9,15-16H2,1H3,(H,35,36,37)
InChIKeyCJUWKZOKDBSNSV-UHFFFAOYSA-N
XLogP5.28
TPSA91.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.06
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethylamino]quinazolin-7-yl]naphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethylamino]quinazolin-7-yl]naphthalen-2-ol?
The IUPAC name of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethylamino]quinazolin-7-yl]naphthalen-2-ol (CID 166460629) is 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethylamino]quinazolin-7-yl]naphthalen-2-ol.
What is the SMILES notation for 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethylamino]quinazolin-7-yl]naphthalen-2-ol?
The canonical SMILES for 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethylamino]quinazolin-7-yl]naphthalen-2-ol is Cn1ccnc1CCNc1nc(N2C3CCC2CNC3)c2cc(Cl)c(-c3cc(O)cc4ccccc34)c(F)c2n1.
What is the InChIKey of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethylamino]quinazolin-7-yl]naphthalen-2-ol?
The InChIKey is CJUWKZOKDBSNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClFN7O/c1-38-11-10-34-25(38)8-9-35-30-36-28-23(29(37-30)39-18-6-7-19(39)16-33-15-18)14-24(31)26(27(28)32)22-13-20(40)12-17-4-2-3-5-21(17)22/h2-5,10-14,18-19,33,40H,6-9,15-16H2,1H3,(H,35,36,37).
What are the key properties of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethylamino]quinazolin-7-yl]naphthalen-2-ol?
4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethylamino]quinazolin-7-yl]naphthalen-2-ol has a molecular weight of 558.06 g/mol, XLogP of 5.28, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethylamino]quinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 166460629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).