(1S,4R)-N-benzyl-7-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-N-methyl-7-azabicyclo[2.2.1]heptan-2-amine

C22H20BrCl2FN4 — CID 171454107

IUPAC(1S,4R)-N-benzyl-7-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-N-methyl-7-azabicyclo[2.2.1]heptan-2-amine
SMILESCN(Cc1ccccc1)C1C[C@H]2CC[C@@H]1N2c1nc(Cl)nc2c(F)c(Br)c(Cl)cc12
InChIInChI=1S/C22H20BrCl2FN4/c1-29(11-12-5-3-2-4-6-12)17-9-13-7-8-16(17)30(13)21-14-10-15(24)18(23)19(26)20(14)27-22(25)28-21/h2-6,10,13,16-17H,7-9,11H2,1H3/t13-,16+,17?/m1/s1
InChIKeyXTFSSONWFBVDKT-WBTZKQGOSA-N
MW510.24 g/mol
LogP6.08
Rot. Bonds4

About (1S,4R)-N-benzyl-7-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-N-methyl-7-azabicyclo[2.2.1]heptan-2-amine

(1S,4R)-N-benzyl-7-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-N-methyl-7-azabicyclo[2.2.1]heptan-2-amine (PubChem CID 171454107) has the molecular formula C22H20BrCl2FN4 and a molecular weight of 510.24 g/mol. Its IUPAC name is (1S,4R)-N-benzyl-7-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-N-methyl-7-azabicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound Name(1S,4R)-N-benzyl-7-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-N-methyl-7-azabicyclo[2.2.1]heptan-2-amine
PubChem CID171454107
Molecular FormulaC22H20BrCl2FN4
Molecular Weight510.24 g/mol
Exact Mass508.02
IUPAC Name(1S,4R)-N-benzyl-7-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-N-methyl-7-azabicyclo[2.2.1]heptan-2-amine
SMILESCN(Cc1ccccc1)C1C[C@H]2CC[C@@H]1N2c1nc(Cl)nc2c(F)c(Br)c(Cl)cc12
InChIInChI=1S/C22H20BrCl2FN4/c1-29(11-12-5-3-2-4-6-12)17-9-13-7-8-16(17)30(13)21-14-10-15(24)18(23)19(26)20(14)27-22(25)28-21/h2-6,10,13,16-17H,7-9,11H2,1H3/t13-,16+,17?/m1/s1
InChIKeyXTFSSONWFBVDKT-WBTZKQGOSA-N
XLogP6.08
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.24
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-N-benzyl-7-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-N-methyl-7-azabicyclo[2.2.1]heptan-2-amine?
The IUPAC name of (1S,4R)-N-benzyl-7-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-N-methyl-7-azabicyclo[2.2.1]heptan-2-amine (CID 171454107) is (1S,4R)-N-benzyl-7-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-N-methyl-7-azabicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for (1S,4R)-N-benzyl-7-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-N-methyl-7-azabicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for (1S,4R)-N-benzyl-7-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-N-methyl-7-azabicyclo[2.2.1]heptan-2-amine is CN(Cc1ccccc1)C1C[C@H]2CC[C@@H]1N2c1nc(Cl)nc2c(F)c(Br)c(Cl)cc12.
What is the InChIKey of (1S,4R)-N-benzyl-7-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-N-methyl-7-azabicyclo[2.2.1]heptan-2-amine?
The InChIKey is XTFSSONWFBVDKT-WBTZKQGOSA-N. The full InChI is InChI=1S/C22H20BrCl2FN4/c1-29(11-12-5-3-2-4-6-12)17-9-13-7-8-16(17)30(13)21-14-10-15(24)18(23)19(26)20(14)27-22(25)28-21/h2-6,10,13,16-17H,7-9,11H2,1H3/t13-,16+,17?/m1/s1.
What are the key properties of (1S,4R)-N-benzyl-7-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-N-methyl-7-azabicyclo[2.2.1]heptan-2-amine?
(1S,4R)-N-benzyl-7-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-N-methyl-7-azabicyclo[2.2.1]heptan-2-amine has a molecular weight of 510.24 g/mol, XLogP of 6.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-N-benzyl-7-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-N-methyl-7-azabicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 171454107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).