3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxyquinazolin-7-yl]-4,5-bis(trifluoromethyl)aniline

C23H20ClF6N5O — CID 167162267

IUPAC3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxyquinazolin-7-yl]-4,5-bis(trifluoromethyl)aniline
SMILESCOc1nc(N2CC3CCC(C2)N3)c2cc(Cl)c(-c3cc(N)cc(C(F)(F)F)c3C(F)(F)F)cc2n1
InChIInChI=1S/C23H20ClF6N5O/c1-36-21-33-18-7-13(14-4-10(31)5-16(22(25,26)27)19(14)23(28,29)30)17(24)6-15(18)20(34-21)35-8-11-2-3-12(9-35)32-11/h4-7,11-12,32H,2-3,8-9,31H2,1H3
InChIKeyGDIFLGIGCMWPKM-UHFFFAOYSA-N
MW531.89 g/mol
LogP5.52
Rot. Bonds3

About 3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxyquinazolin-7-yl]-4,5-bis(trifluoromethyl)aniline

3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxyquinazolin-7-yl]-4,5-bis(trifluoromethyl)aniline (PubChem CID 167162267) has the molecular formula C23H20ClF6N5O and a molecular weight of 531.89 g/mol. Its IUPAC name is 3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxyquinazolin-7-yl]-4,5-bis(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxyquinazolin-7-yl]-4,5-bis(trifluoromethyl)aniline
PubChem CID167162267
Molecular FormulaC23H20ClF6N5O
Molecular Weight531.89 g/mol
Exact Mass531.13
IUPAC Name3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxyquinazolin-7-yl]-4,5-bis(trifluoromethyl)aniline
SMILESCOc1nc(N2CC3CCC(C2)N3)c2cc(Cl)c(-c3cc(N)cc(C(F)(F)F)c3C(F)(F)F)cc2n1
InChIInChI=1S/C23H20ClF6N5O/c1-36-21-33-18-7-13(14-4-10(31)5-16(22(25,26)27)19(14)23(28,29)30)17(24)6-15(18)20(34-21)35-8-11-2-3-12(9-35)32-11/h4-7,11-12,32H,2-3,8-9,31H2,1H3
InChIKeyGDIFLGIGCMWPKM-UHFFFAOYSA-N
XLogP5.52
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.89
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxyquinazolin-7-yl]-4,5-bis(trifluoromethyl)aniline?
The IUPAC name of 3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxyquinazolin-7-yl]-4,5-bis(trifluoromethyl)aniline (CID 167162267) is 3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxyquinazolin-7-yl]-4,5-bis(trifluoromethyl)aniline.
What is the SMILES notation for 3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxyquinazolin-7-yl]-4,5-bis(trifluoromethyl)aniline?
The canonical SMILES for 3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxyquinazolin-7-yl]-4,5-bis(trifluoromethyl)aniline is COc1nc(N2CC3CCC(C2)N3)c2cc(Cl)c(-c3cc(N)cc(C(F)(F)F)c3C(F)(F)F)cc2n1.
What is the InChIKey of 3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxyquinazolin-7-yl]-4,5-bis(trifluoromethyl)aniline?
The InChIKey is GDIFLGIGCMWPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF6N5O/c1-36-21-33-18-7-13(14-4-10(31)5-16(22(25,26)27)19(14)23(28,29)30)17(24)6-15(18)20(34-21)35-8-11-2-3-12(9-35)32-11/h4-7,11-12,32H,2-3,8-9,31H2,1H3.
What are the key properties of 3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxyquinazolin-7-yl]-4,5-bis(trifluoromethyl)aniline?
3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxyquinazolin-7-yl]-4,5-bis(trifluoromethyl)aniline has a molecular weight of 531.89 g/mol, XLogP of 5.52, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxyquinazolin-7-yl]-4,5-bis(trifluoromethyl)aniline is sourced from PubChem (CID 167162267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).