2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-methyl-13-(4-methylphenyl)-4,5,6,9,11,12-hexahydro-3H-[1,4]diazocino[1,2-b][2,7]naphthyridine-1,8-dione

C30H29F6N3O2 — CID 57485487

IUPAC2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-methyl-13-(4-methylphenyl)-4,5,6,9,11,12-hexahydro-3H-[1,4]diazocino[1,2-b][2,7]naphthyridine-1,8-dione
SMILESCc1ccc(-c2c3c(c(=O)n4c2C(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCCC4)CN(C)CC3)cc1
InChIInChI=1S/C30H29F6N3O2/c1-18-5-7-20(8-6-18)25-23-9-12-37(2)17-24(23)27(40)39-11-4-3-10-38(28(41)26(25)39)16-19-13-21(29(31,32)33)15-22(14-19)30(34,35)36/h5-8,13-15H,3-4,9-12,16-17H2,1-2H3
InChIKeyGCZNNHCAAPEWQH-UHFFFAOYSA-N
MW577.57 g/mol
LogP6.29
Rot. Bonds3

About 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-methyl-13-(4-methylphenyl)-4,5,6,9,11,12-hexahydro-3H-[1,4]diazocino[1,2-b][2,7]naphthyridine-1,8-dione

2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-methyl-13-(4-methylphenyl)-4,5,6,9,11,12-hexahydro-3H-[1,4]diazocino[1,2-b][2,7]naphthyridine-1,8-dione (PubChem CID 57485487) has the molecular formula C30H29F6N3O2 and a molecular weight of 577.57 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-methyl-13-(4-methylphenyl)-4,5,6,9,11,12-hexahydro-3H-[1,4]diazocino[1,2-b][2,7]naphthyridine-1,8-dione.

Molecular Properties

Compound Name2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-methyl-13-(4-methylphenyl)-4,5,6,9,11,12-hexahydro-3H-[1,4]diazocino[1,2-b][2,7]naphthyridine-1,8-dione
PubChem CID57485487
Molecular FormulaC30H29F6N3O2
Molecular Weight577.57 g/mol
Exact Mass577.22
IUPAC Name2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-methyl-13-(4-methylphenyl)-4,5,6,9,11,12-hexahydro-3H-[1,4]diazocino[1,2-b][2,7]naphthyridine-1,8-dione
SMILESCc1ccc(-c2c3c(c(=O)n4c2C(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCCC4)CN(C)CC3)cc1
InChIInChI=1S/C30H29F6N3O2/c1-18-5-7-20(8-6-18)25-23-9-12-37(2)17-24(23)27(40)39-11-4-3-10-38(28(41)26(25)39)16-19-13-21(29(31,32)33)15-22(14-19)30(34,35)36/h5-8,13-15H,3-4,9-12,16-17H2,1-2H3
InChIKeyGCZNNHCAAPEWQH-UHFFFAOYSA-N
XLogP6.29
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.57
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-methyl-13-(4-methylphenyl)-4,5,6,9,11,12-hexahydro-3H-[1,4]diazocino[1,2-b][2,7]naphthyridine-1,8-dione?
The IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-methyl-13-(4-methylphenyl)-4,5,6,9,11,12-hexahydro-3H-[1,4]diazocino[1,2-b][2,7]naphthyridine-1,8-dione (CID 57485487) is 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-methyl-13-(4-methylphenyl)-4,5,6,9,11,12-hexahydro-3H-[1,4]diazocino[1,2-b][2,7]naphthyridine-1,8-dione.
What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-methyl-13-(4-methylphenyl)-4,5,6,9,11,12-hexahydro-3H-[1,4]diazocino[1,2-b][2,7]naphthyridine-1,8-dione?
The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-methyl-13-(4-methylphenyl)-4,5,6,9,11,12-hexahydro-3H-[1,4]diazocino[1,2-b][2,7]naphthyridine-1,8-dione is Cc1ccc(-c2c3c(c(=O)n4c2C(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCCC4)CN(C)CC3)cc1.
What is the InChIKey of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-methyl-13-(4-methylphenyl)-4,5,6,9,11,12-hexahydro-3H-[1,4]diazocino[1,2-b][2,7]naphthyridine-1,8-dione?
The InChIKey is GCZNNHCAAPEWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F6N3O2/c1-18-5-7-20(8-6-18)25-23-9-12-37(2)17-24(23)27(40)39-11-4-3-10-38(28(41)26(25)39)16-19-13-21(29(31,32)33)15-22(14-19)30(34,35)36/h5-8,13-15H,3-4,9-12,16-17H2,1-2H3.
What are the key properties of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-methyl-13-(4-methylphenyl)-4,5,6,9,11,12-hexahydro-3H-[1,4]diazocino[1,2-b][2,7]naphthyridine-1,8-dione?
2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-methyl-13-(4-methylphenyl)-4,5,6,9,11,12-hexahydro-3H-[1,4]diazocino[1,2-b][2,7]naphthyridine-1,8-dione has a molecular weight of 577.57 g/mol, XLogP of 6.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-methyl-13-(4-methylphenyl)-4,5,6,9,11,12-hexahydro-3H-[1,4]diazocino[1,2-b][2,7]naphthyridine-1,8-dione is sourced from PubChem (CID 57485487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).