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

C29H30ClFN4O — CID 67541480

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

(6R)-6-(2-fluorophenyl)-N-[4-[2-(2-methoxyethylamino)ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride (PubChem CID 67541480) has the molecular formula C29H30ClFN4O and a molecular weight of 505.04 g/mol. Its IUPAC name is (6R)-6-(2-fluorophenyl)-N-[4-[2-(2-methoxyethylamino)ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride.

Molecular Properties

• Compound Name: (6R)-6-(2-fluorophenyl)-N-[4-[2-(2-methoxyethylamino)ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride
• PubChem CID: 67541480
• Molecular Formula: C29H30ClFN4O
• Molecular Weight: 505.04 g/mol
• Exact Mass: 504.21
• IUPAC Name: (6R)-6-(2-fluorophenyl)-N-[4-[2-(2-methoxyethylamino)ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride
• SMILES: COCCNCCc1ccc(Nc2ncc3c(n2)-c2ccccc2[C@H](c2ccccc2F)C3)cc1.Cl
• InChI: InChI=1S/C29H29FN4O.ClH/c1-35-17-16-31-15-14-20-10-12-22(13-11-20)33-29-32-19-21-18-26(24-7-4-5-9-27(24)30)23-6-2-3-8-25(23)28(21)34-29;/h2-13,19,26,31H,14-18H2,1H3,(H,32,33,34);1H/t26-;/m1./s1
• InChIKey: IZMPWHMJOSAFGP-UFTMZEDQSA-N
• XLogP: 5.91
• TPSA: 59.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.04
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6R)-6-(2-fluorophenyl)-N-[4-[2-(2-methoxyethylamino)ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride (CID 67541480) is (6R)-6-(2-fluorophenyl)-N-[4-[2-(2-methoxyethylamino)ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride.

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

The canonical SMILES for (6R)-6-(2-fluorophenyl)-N-[4-[2-(2-methoxyethylamino)ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride is COCCNCCc1ccc(Nc2ncc3c(n2)-c2ccccc2[C@H](c2ccccc2F)C3)cc1.Cl.

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

The InChIKey is IZMPWHMJOSAFGP-UFTMZEDQSA-N. The full InChI is InChI=1S/C29H29FN4O.ClH/c1-35-17-16-31-15-14-20-10-12-22(13-11-20)33-29-32-19-21-18-26(24-7-4-5-9-27(24)30)23-6-2-3-8-25(23)28(21)34-29;/h2-13,19,26,31H,14-18H2,1H3,(H,32,33,34);1H/t26-;/m1./s1.

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

(6R)-6-(2-fluorophenyl)-N-[4-[2-(2-methoxyethylamino)ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride has a molecular weight of 505.04 g/mol, XLogP of 5.91, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-(2-fluorophenyl)-N-[4-[2-(2-methoxyethylamino)ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride is sourced from PubChem (CID 67541480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).