4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol

C29H30ClFN6O — CID 166929329

IUPAC4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
SMILESCN(C)C1CN(c2nc(N3CC4CCC(C3)N4)c3cc(Cl)c(-c4cc(O)cc5ccccc45)c(F)c3n2)C1
InChIInChI=1S/C29H30ClFN6O/c1-35(2)19-14-37(15-19)29-33-27-23(28(34-29)36-12-17-7-8-18(13-36)32-17)11-24(30)25(26(27)31)22-10-20(38)9-16-5-3-4-6-21(16)22/h3-6,9-11,17-19,32,38H,7-8,12-15H2,1-2H3
InChIKeyZNHJLFUSUBZCBE-UHFFFAOYSA-N
MW533.05 g/mol
LogP4.64
Rot. Bonds4

About 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol

4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol (PubChem CID 166929329) has the molecular formula C29H30ClFN6O and a molecular weight of 533.05 g/mol. Its IUPAC name is 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol.

Molecular Properties

Compound Name4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
PubChem CID166929329
Molecular FormulaC29H30ClFN6O
Molecular Weight533.05 g/mol
Exact Mass532.22
IUPAC Name4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
SMILESCN(C)C1CN(c2nc(N3CC4CCC(C3)N4)c3cc(Cl)c(-c4cc(O)cc5ccccc45)c(F)c3n2)C1
InChIInChI=1S/C29H30ClFN6O/c1-35(2)19-14-37(15-19)29-33-27-23(28(34-29)36-12-17-7-8-18(13-36)32-17)11-24(30)25(26(27)31)22-10-20(38)9-16-5-3-4-6-21(16)22/h3-6,9-11,17-19,32,38H,7-8,12-15H2,1-2H3
InChIKeyZNHJLFUSUBZCBE-UHFFFAOYSA-N
XLogP4.64
TPSA67.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.05
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-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-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol?
The IUPAC name of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol (CID 166929329) is 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol.
What is the SMILES notation for 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol?
The canonical SMILES for 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol is CN(C)C1CN(c2nc(N3CC4CCC(C3)N4)c3cc(Cl)c(-c4cc(O)cc5ccccc45)c(F)c3n2)C1.
What is the InChIKey of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol?
The InChIKey is ZNHJLFUSUBZCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFN6O/c1-35(2)19-14-37(15-19)29-33-27-23(28(34-29)36-12-17-7-8-18(13-36)32-17)11-24(30)25(26(27)31)22-10-20(38)9-16-5-3-4-6-21(16)22/h3-6,9-11,17-19,32,38H,7-8,12-15H2,1-2H3.
What are the key properties of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol?
4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol has a molecular weight of 533.05 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 166929329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).