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

C33H37ClFN5O — CID 67541594

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

(6R)-6-(2-fluorophenyl)-N-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride (PubChem CID 67541594) has the molecular formula C33H37ClFN5O and a molecular weight of 574.14 g/mol. Its IUPAC name is (6R)-6-(2-fluorophenyl)-N-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride.

Molecular Properties

• Compound Name: (6R)-6-(2-fluorophenyl)-N-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride
• PubChem CID: 67541594
• Molecular Formula: C33H37ClFN5O
• Molecular Weight: 574.14 g/mol
• Exact Mass: 573.27
• IUPAC Name: (6R)-6-(2-fluorophenyl)-N-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride
• SMILES: COCCN1CCN(CCc2ccc(Nc3ncc4c(n3)-c3ccccc3[C@H](c3ccccc3F)C4)cc2)CC1.Cl
• InChI: InChI=1S/C33H36FN5O.ClH/c1-40-21-20-39-18-16-38(17-19-39)15-14-24-10-12-26(13-11-24)36-33-35-23-25-22-30(28-7-4-5-9-31(28)34)27-6-2-3-8-29(27)32(25)37-33;/h2-13,23,30H,14-22H2,1H3,(H,35,36,37);1H/t30-;/m1./s1
• InChIKey: WGVYFUPELPJAOH-VNUFCWELSA-N
• XLogP: 5.94
• TPSA: 53.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.14
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (6R)-6-(2-fluorophenyl)-N-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride (CID 67541594) is (6R)-6-(2-fluorophenyl)-N-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride.

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

The canonical SMILES for (6R)-6-(2-fluorophenyl)-N-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride is COCCN1CCN(CCc2ccc(Nc3ncc4c(n3)-c3ccccc3[C@H](c3ccccc3F)C4)cc2)CC1.Cl.

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

The InChIKey is WGVYFUPELPJAOH-VNUFCWELSA-N. The full InChI is InChI=1S/C33H36FN5O.ClH/c1-40-21-20-39-18-16-38(17-19-39)15-14-24-10-12-26(13-11-24)36-33-35-23-25-22-30(28-7-4-5-9-31(28)34)27-6-2-3-8-29(27)32(25)37-33;/h2-13,23,30H,14-22H2,1H3,(H,35,36,37);1H/t30-;/m1./s1.

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

(6R)-6-(2-fluorophenyl)-N-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride has a molecular weight of 574.14 g/mol, XLogP of 5.94, 9 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-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride is sourced from PubChem (CID 67541594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).