N-benzyl-6-(2-fluorophenyl)-4,4a,5,6-tetrahydrobenzo[h]quinazolin-2-amine

C25H22FN3 — CID 91530338

IUPACN-benzyl-6-(2-fluorophenyl)-4,4a,5,6-tetrahydrobenzo[h]quinazolin-2-amine
SMILESFc1ccccc1C1CC2CN=C(NCc3ccccc3)N=C2c2ccccc21
InChIInChI=1S/C25H22FN3/c26-23-13-7-6-11-20(23)22-14-18-16-28-25(27-15-17-8-2-1-3-9-17)29-24(18)21-12-5-4-10-19(21)22/h1-13,18,22H,14-16H2,(H,27,28)
InChIKeyHQFZDOTVNPKCEX-UHFFFAOYSA-N
MW383.47 g/mol
LogP4.93
Rot. Bonds3

About N-benzyl-6-(2-fluorophenyl)-4,4a,5,6-tetrahydrobenzo[h]quinazolin-2-amine

N-benzyl-6-(2-fluorophenyl)-4,4a,5,6-tetrahydrobenzo[h]quinazolin-2-amine (PubChem CID 91530338) has the molecular formula C25H22FN3 and a molecular weight of 383.47 g/mol. Its IUPAC name is N-benzyl-6-(2-fluorophenyl)-4,4a,5,6-tetrahydrobenzo[h]quinazolin-2-amine.

Molecular Properties

Compound NameN-benzyl-6-(2-fluorophenyl)-4,4a,5,6-tetrahydrobenzo[h]quinazolin-2-amine
PubChem CID91530338
Molecular FormulaC25H22FN3
Molecular Weight383.47 g/mol
Exact Mass383.18
IUPAC NameN-benzyl-6-(2-fluorophenyl)-4,4a,5,6-tetrahydrobenzo[h]quinazolin-2-amine
SMILESFc1ccccc1C1CC2CN=C(NCc3ccccc3)N=C2c2ccccc21
InChIInChI=1S/C25H22FN3/c26-23-13-7-6-11-20(23)22-14-18-16-28-25(27-15-17-8-2-1-3-9-17)29-24(18)21-12-5-4-10-19(21)22/h1-13,18,22H,14-16H2,(H,27,28)
InChIKeyHQFZDOTVNPKCEX-UHFFFAOYSA-N
XLogP4.93
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-(2-fluorophenyl)-4,4a,5,6-tetrahydrobenzo[h]quinazolin-2-amine?
The IUPAC name of N-benzyl-6-(2-fluorophenyl)-4,4a,5,6-tetrahydrobenzo[h]quinazolin-2-amine (CID 91530338) is N-benzyl-6-(2-fluorophenyl)-4,4a,5,6-tetrahydrobenzo[h]quinazolin-2-amine.
What is the SMILES notation for N-benzyl-6-(2-fluorophenyl)-4,4a,5,6-tetrahydrobenzo[h]quinazolin-2-amine?
The canonical SMILES for N-benzyl-6-(2-fluorophenyl)-4,4a,5,6-tetrahydrobenzo[h]quinazolin-2-amine is Fc1ccccc1C1CC2CN=C(NCc3ccccc3)N=C2c2ccccc21.
What is the InChIKey of N-benzyl-6-(2-fluorophenyl)-4,4a,5,6-tetrahydrobenzo[h]quinazolin-2-amine?
The InChIKey is HQFZDOTVNPKCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3/c26-23-13-7-6-11-20(23)22-14-18-16-28-25(27-15-17-8-2-1-3-9-17)29-24(18)21-12-5-4-10-19(21)22/h1-13,18,22H,14-16H2,(H,27,28).
What are the key properties of N-benzyl-6-(2-fluorophenyl)-4,4a,5,6-tetrahydrobenzo[h]quinazolin-2-amine?
N-benzyl-6-(2-fluorophenyl)-4,4a,5,6-tetrahydrobenzo[h]quinazolin-2-amine has a molecular weight of 383.47 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-(2-fluorophenyl)-4,4a,5,6-tetrahydrobenzo[h]quinazolin-2-amine is sourced from PubChem (CID 91530338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).