(6R)-N-[3-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine

C31H33FN4 — CID 46834393

IUPAC(6R)-N-[3-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine
SMILESCCCCN(C)CCc1cccc(Nc2ncc3c(n2)-c2ccccc2[C@H](c2ccccc2F)C3)c1
InChIInChI=1S/C31H33FN4/c1-3-4-17-36(2)18-16-22-10-9-11-24(19-22)34-31-33-21-23-20-28(26-13-7-8-15-29(26)32)25-12-5-6-14-27(25)30(23)35-31/h5-15,19,21,28H,3-4,16-18,20H2,1-2H3,(H,33,34,35)/t28-/m1/s1
InChIKeyZOLFKAVIAZVLQH-MUUNZHRXSA-N
MW480.63 g/mol
LogP6.99
Rot. Bonds9

About (6R)-N-[3-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine

(6R)-N-[3-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine (PubChem CID 46834393) has the molecular formula C31H33FN4 and a molecular weight of 480.63 g/mol. Its IUPAC name is (6R)-N-[3-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine.

Molecular Properties

Compound Name(6R)-N-[3-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine
PubChem CID46834393
Molecular FormulaC31H33FN4
Molecular Weight480.63 g/mol
Exact Mass480.27
IUPAC Name(6R)-N-[3-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine
SMILESCCCCN(C)CCc1cccc(Nc2ncc3c(n2)-c2ccccc2[C@H](c2ccccc2F)C3)c1
InChIInChI=1S/C31H33FN4/c1-3-4-17-36(2)18-16-22-10-9-11-24(19-22)34-31-33-21-23-20-28(26-13-7-8-15-29(26)32)25-12-5-6-14-27(25)30(23)35-31/h5-15,19,21,28H,3-4,16-18,20H2,1-2H3,(H,33,34,35)/t28-/m1/s1
InChIKeyZOLFKAVIAZVLQH-MUUNZHRXSA-N
XLogP6.99
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.63
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6R)-N-[3-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine 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 (6R)-N-[3-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine?
The IUPAC name of (6R)-N-[3-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine (CID 46834393) is (6R)-N-[3-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine.
What is the SMILES notation for (6R)-N-[3-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine?
The canonical SMILES for (6R)-N-[3-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine is CCCCN(C)CCc1cccc(Nc2ncc3c(n2)-c2ccccc2[C@H](c2ccccc2F)C3)c1.
What is the InChIKey of (6R)-N-[3-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine?
The InChIKey is ZOLFKAVIAZVLQH-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H33FN4/c1-3-4-17-36(2)18-16-22-10-9-11-24(19-22)34-31-33-21-23-20-28(26-13-7-8-15-29(26)32)25-12-5-6-14-27(25)30(23)35-31/h5-15,19,21,28H,3-4,16-18,20H2,1-2H3,(H,33,34,35)/t28-/m1/s1.
What are the key properties of (6R)-N-[3-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine?
(6R)-N-[3-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine has a molecular weight of 480.63 g/mol, XLogP of 6.99, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-N-[3-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine is sourced from PubChem (CID 46834393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).