(6S)-6-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-N-[3-[2-(2-methoxyethylamino)ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine

C30H33FN4O — CID 170089591

About (6S)-6-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-N-[3-[2-(2-methoxyethylamino)ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine

(6S)-6-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-N-[3-[2-(2-methoxyethylamino)ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine (PubChem CID 170089591) has the molecular formula C30H33FN4O and a molecular weight of 484.62 g/mol. Its IUPAC name is (6S)-6-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-N-[3-[2-(2-methoxyethylamino)ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine.

Molecular Properties

• Compound Name: (6S)-6-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-N-[3-[2-(2-methoxyethylamino)ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine
• PubChem CID: 170089591
• Molecular Formula: C30H33FN4O
• Molecular Weight: 484.62 g/mol
• Exact Mass: 484.26
• IUPAC Name: (6S)-6-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-N-[3-[2-(2-methoxyethylamino)ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine
• SMILES: COCCNCCc1cccc(Nc2ncc3c(n2)-c2ccccc2[C@H](C2C(F)=CC=CC2C)C3)c1
• InChI: InChI=1S/C30H33FN4O/c1-20-7-5-12-27(31)28(20)26-18-22-19-33-30(35-29(22)25-11-4-3-10-24(25)26)34-23-9-6-8-21(17-23)13-14-32-15-16-36-2/h3-12,17,19-20,26,28,32H,13-16,18H2,1-2H3,(H,33,34,35)/t20?,26-,28?/m1/s1
• InChIKey: HJLVSGBYLQHMBK-ITPIWRKBSA-N
• XLogP: 5.98
• TPSA: 59.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.62
LogP ≤ 5	5.98
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 (6S)-6-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-N-[3-[2-(2-methoxyethylamino)ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?

The IUPAC name of (6S)-6-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-N-[3-[2-(2-methoxyethylamino)ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine (CID 170089591) is (6S)-6-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-N-[3-[2-(2-methoxyethylamino)ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine.

What is the SMILES notation for (6S)-6-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-N-[3-[2-(2-methoxyethylamino)ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?

The canonical SMILES for (6S)-6-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-N-[3-[2-(2-methoxyethylamino)ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine is COCCNCCc1cccc(Nc2ncc3c(n2)-c2ccccc2[C@H](C2C(F)=CC=CC2C)C3)c1.

What is the InChIKey of (6S)-6-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-N-[3-[2-(2-methoxyethylamino)ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?

The InChIKey is HJLVSGBYLQHMBK-ITPIWRKBSA-N. The full InChI is InChI=1S/C30H33FN4O/c1-20-7-5-12-27(31)28(20)26-18-22-19-33-30(35-29(22)25-11-4-3-10-24(25)26)34-23-9-6-8-21(17-23)13-14-32-15-16-36-2/h3-12,17,19-20,26,28,32H,13-16,18H2,1-2H3,(H,33,34,35)/t20?,26-,28?/m1/s1.

What are the key properties of (6S)-6-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-N-[3-[2-(2-methoxyethylamino)ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?

(6S)-6-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-N-[3-[2-(2-methoxyethylamino)ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine has a molecular weight of 484.62 g/mol, XLogP of 5.98, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-N-[3-[2-(2-methoxyethylamino)ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine is sourced from PubChem (CID 170089591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).