2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-12-(4-methylphenyl)-4,5-dihydro-3H-[1,4]diazepino[1,2-b][2,7]naphthyridine-1,7-dione

C28H21F6N3O2 — CID 139914726

IUPAC2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-12-(4-methylphenyl)-4,5-dihydro-3H-[1,4]diazepino[1,2-b][2,7]naphthyridine-1,7-dione
SMILESCc1ccc(-c2c3n(c(=O)c4cnccc24)CCCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3=O)cc1
InChIInChI=1S/C28H21F6N3O2/c1-16-3-5-18(6-4-16)23-21-7-8-35-14-22(21)25(38)37-10-2-9-36(26(39)24(23)37)15-17-11-19(27(29,30)31)13-20(12-17)28(32,33)34/h3-8,11-14H,2,9-10,15H2,1H3
InChIKeyWGERMTMGOAGZOM-UHFFFAOYSA-N
MW545.48 g/mol
LogP6.46
Rot. Bonds3

About 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-12-(4-methylphenyl)-4,5-dihydro-3H-[1,4]diazepino[1,2-b][2,7]naphthyridine-1,7-dione

2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-12-(4-methylphenyl)-4,5-dihydro-3H-[1,4]diazepino[1,2-b][2,7]naphthyridine-1,7-dione (PubChem CID 139914726) has the molecular formula C28H21F6N3O2 and a molecular weight of 545.48 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-12-(4-methylphenyl)-4,5-dihydro-3H-[1,4]diazepino[1,2-b][2,7]naphthyridine-1,7-dione.

Molecular Properties

Compound Name2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-12-(4-methylphenyl)-4,5-dihydro-3H-[1,4]diazepino[1,2-b][2,7]naphthyridine-1,7-dione
PubChem CID139914726
Molecular FormulaC28H21F6N3O2
Molecular Weight545.48 g/mol
Exact Mass545.15
IUPAC Name2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-12-(4-methylphenyl)-4,5-dihydro-3H-[1,4]diazepino[1,2-b][2,7]naphthyridine-1,7-dione
SMILESCc1ccc(-c2c3n(c(=O)c4cnccc24)CCCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3=O)cc1
InChIInChI=1S/C28H21F6N3O2/c1-16-3-5-18(6-4-16)23-21-7-8-35-14-22(21)25(38)37-10-2-9-36(26(39)24(23)37)15-17-11-19(27(29,30)31)13-20(12-17)28(32,33)34/h3-8,11-14H,2,9-10,15H2,1H3
InChIKeyWGERMTMGOAGZOM-UHFFFAOYSA-N
XLogP6.46
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.48
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-12-(4-methylphenyl)-4,5-dihydro-3H-[1,4]diazepino[1,2-b][2,7]naphthyridine-1,7-dione?
The IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-12-(4-methylphenyl)-4,5-dihydro-3H-[1,4]diazepino[1,2-b][2,7]naphthyridine-1,7-dione (CID 139914726) is 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-12-(4-methylphenyl)-4,5-dihydro-3H-[1,4]diazepino[1,2-b][2,7]naphthyridine-1,7-dione.
What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-12-(4-methylphenyl)-4,5-dihydro-3H-[1,4]diazepino[1,2-b][2,7]naphthyridine-1,7-dione?
The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-12-(4-methylphenyl)-4,5-dihydro-3H-[1,4]diazepino[1,2-b][2,7]naphthyridine-1,7-dione is Cc1ccc(-c2c3n(c(=O)c4cnccc24)CCCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3=O)cc1.
What is the InChIKey of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-12-(4-methylphenyl)-4,5-dihydro-3H-[1,4]diazepino[1,2-b][2,7]naphthyridine-1,7-dione?
The InChIKey is WGERMTMGOAGZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F6N3O2/c1-16-3-5-18(6-4-16)23-21-7-8-35-14-22(21)25(38)37-10-2-9-36(26(39)24(23)37)15-17-11-19(27(29,30)31)13-20(12-17)28(32,33)34/h3-8,11-14H,2,9-10,15H2,1H3.
What are the key properties of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-12-(4-methylphenyl)-4,5-dihydro-3H-[1,4]diazepino[1,2-b][2,7]naphthyridine-1,7-dione?
2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-12-(4-methylphenyl)-4,5-dihydro-3H-[1,4]diazepino[1,2-b][2,7]naphthyridine-1,7-dione has a molecular weight of 545.48 g/mol, XLogP of 6.46, 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]-12-(4-methylphenyl)-4,5-dihydro-3H-[1,4]diazepino[1,2-b][2,7]naphthyridine-1,7-dione is sourced from PubChem (CID 139914726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).