(7S,10S)-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2,7,10-trimethyl-7,8,9,10-tetrahydro-[1,4]dioxocino[2,3-g]quinazolin-4-amine

C24H27F3N4O2 — CID 167153895

About (7S,10S)-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2,7,10-trimethyl-7,8,9,10-tetrahydro-[1,4]dioxocino[2,3-g]quinazolin-4-amine

(7S,10S)-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2,7,10-trimethyl-7,8,9,10-tetrahydro-[1,4]dioxocino[2,3-g]quinazolin-4-amine (PubChem CID 167153895) has the molecular formula C24H27F3N4O2 and a molecular weight of 460.50 g/mol. Its IUPAC name is (7S,10S)-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2,7,10-trimethyl-7,8,9,10-tetrahydro-[1,4]dioxocino[2,3-g]quinazolin-4-amine.

Molecular Properties

• Compound Name: (7S,10S)-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2,7,10-trimethyl-7,8,9,10-tetrahydro-[1,4]dioxocino[2,3-g]quinazolin-4-amine
• PubChem CID: 167153895
• Molecular Formula: C24H27F3N4O2
• Molecular Weight: 460.50 g/mol
• Exact Mass: 460.21
• IUPAC Name: (7S,10S)-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2,7,10-trimethyl-7,8,9,10-tetrahydro-[1,4]dioxocino[2,3-g]quinazolin-4-amine
• SMILES: Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc3c(cc2n1)O[C@@H](C)CC[C@H](C)O3
• InChI: InChI=1S/C24H27F3N4O2/c1-12-5-6-13(2)33-22-11-20-19(10-21(22)32-12)23(31-15(4)30-20)29-14(3)16-7-17(24(25,26)27)9-18(28)8-16/h7-14H,5-6,28H2,1-4H3,(H,29,30,31)/t12-,13-,14+/m0/s1
• InChIKey: SPIACAVIWHZFLK-MELADBBJSA-N
• XLogP: 6.04
• TPSA: 82.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.50
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7S,10S)-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2,7,10-trimethyl-7,8,9,10-tetrahydro-[1,4]dioxocino[2,3-g]quinazolin-4-amine?

The IUPAC name of (7S,10S)-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2,7,10-trimethyl-7,8,9,10-tetrahydro-[1,4]dioxocino[2,3-g]quinazolin-4-amine (CID 167153895) is (7S,10S)-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2,7,10-trimethyl-7,8,9,10-tetrahydro-[1,4]dioxocino[2,3-g]quinazolin-4-amine.

What is the SMILES notation for (7S,10S)-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2,7,10-trimethyl-7,8,9,10-tetrahydro-[1,4]dioxocino[2,3-g]quinazolin-4-amine?

The canonical SMILES for (7S,10S)-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2,7,10-trimethyl-7,8,9,10-tetrahydro-[1,4]dioxocino[2,3-g]quinazolin-4-amine is Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc3c(cc2n1)O[C@@H](C)CC[C@H](C)O3.

What is the InChIKey of (7S,10S)-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2,7,10-trimethyl-7,8,9,10-tetrahydro-[1,4]dioxocino[2,3-g]quinazolin-4-amine?

The InChIKey is SPIACAVIWHZFLK-MELADBBJSA-N. The full InChI is InChI=1S/C24H27F3N4O2/c1-12-5-6-13(2)33-22-11-20-19(10-21(22)32-12)23(31-15(4)30-20)29-14(3)16-7-17(24(25,26)27)9-18(28)8-16/h7-14H,5-6,28H2,1-4H3,(H,29,30,31)/t12-,13-,14+/m0/s1.

What are the key properties of (7S,10S)-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2,7,10-trimethyl-7,8,9,10-tetrahydro-[1,4]dioxocino[2,3-g]quinazolin-4-amine?

(7S,10S)-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2,7,10-trimethyl-7,8,9,10-tetrahydro-[1,4]dioxocino[2,3-g]quinazolin-4-amine has a molecular weight of 460.50 g/mol, XLogP of 6.04, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,10S)-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2,7,10-trimethyl-7,8,9,10-tetrahydro-[1,4]dioxocino[2,3-g]quinazolin-4-amine is sourced from PubChem (CID 167153895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).