(6R)-6-(2-fluorophenyl)-N-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine

C32H34FN5O — CID 59489803

About (6R)-6-(2-fluorophenyl)-N-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine

(6R)-6-(2-fluorophenyl)-N-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine (PubChem CID 59489803) has the molecular formula C32H34FN5O and a molecular weight of 523.66 g/mol. Its IUPAC name is (6R)-6-(2-fluorophenyl)-N-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine.

Molecular Properties

• Compound Name: (6R)-6-(2-fluorophenyl)-N-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine
• PubChem CID: 59489803
• Molecular Formula: C32H34FN5O
• Molecular Weight: 523.66 g/mol
• Exact Mass: 523.27
• IUPAC Name: (6R)-6-(2-fluorophenyl)-N-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine
• SMILES: COCCN1CCN(Cc2cccc(Nc3ncc4c(n3)-c3ccccc3[C@H](c3ccccc3F)C4)c2)CC1
• InChI: InChI=1S/C32H34FN5O/c1-39-18-17-37-13-15-38(16-14-37)22-23-7-6-8-25(19-23)35-32-34-21-24-20-29(27-10-4-5-12-30(27)33)26-9-2-3-11-28(26)31(24)36-32/h2-12,19,21,29H,13-18,20,22H2,1H3,(H,34,35,36)/t29-/m1/s1
• InChIKey: DVTWBXYMNYWJMR-GDLZYMKVSA-N
• XLogP: 5.48
• TPSA: 53.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.66
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(2-fluorophenyl)-N-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?

The IUPAC name of (6R)-6-(2-fluorophenyl)-N-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine (CID 59489803) is (6R)-6-(2-fluorophenyl)-N-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine.

What is the SMILES notation for (6R)-6-(2-fluorophenyl)-N-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?

The canonical SMILES for (6R)-6-(2-fluorophenyl)-N-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine is COCCN1CCN(Cc2cccc(Nc3ncc4c(n3)-c3ccccc3[C@H](c3ccccc3F)C4)c2)CC1.

What is the InChIKey of (6R)-6-(2-fluorophenyl)-N-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?

The InChIKey is DVTWBXYMNYWJMR-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H34FN5O/c1-39-18-17-37-13-15-38(16-14-37)22-23-7-6-8-25(19-23)35-32-34-21-24-20-29(27-10-4-5-12-30(27)33)26-9-2-3-11-28(26)31(24)36-32/h2-12,19,21,29H,13-18,20,22H2,1H3,(H,34,35,36)/t29-/m1/s1.

What are the key properties of (6R)-6-(2-fluorophenyl)-N-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?

(6R)-6-(2-fluorophenyl)-N-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine has a molecular weight of 523.66 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-(2-fluorophenyl)-N-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine is sourced from PubChem (CID 59489803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).