7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylphenyl)-9,10-dihydro-8H-[1,4]diazepino[2,1-g][1,7]naphthyridine-6,12-dione

C28H21F6N3O2 — CID 10816374

IUPAC7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylphenyl)-9,10-dihydro-8H-[1,4]diazepino[2,1-g][1,7]naphthyridine-6,12-dione
SMILESCc1ccc(-c2c3n(c(=O)c4ncccc24)CCCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3=O)cc1
InChIInChI=1S/C28H21F6N3O2/c1-16-5-7-18(8-6-16)22-21-4-2-9-35-23(21)25(38)37-11-3-10-36(26(39)24(22)37)15-17-12-19(27(29,30)31)14-20(13-17)28(32,33)34/h2,4-9,12-14H,3,10-11,15H2,1H3
InChIKeyJWRJCBGNBMANEE-UHFFFAOYSA-N
MW545.48 g/mol
LogP6.46
Rot. Bonds3

About 7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylphenyl)-9,10-dihydro-8H-[1,4]diazepino[2,1-g][1,7]naphthyridine-6,12-dione

7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylphenyl)-9,10-dihydro-8H-[1,4]diazepino[2,1-g][1,7]naphthyridine-6,12-dione (PubChem CID 10816374) has the molecular formula C28H21F6N3O2 and a molecular weight of 545.48 g/mol. Its IUPAC name is 7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylphenyl)-9,10-dihydro-8H-[1,4]diazepino[2,1-g][1,7]naphthyridine-6,12-dione.

Molecular Properties

Compound Name7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylphenyl)-9,10-dihydro-8H-[1,4]diazepino[2,1-g][1,7]naphthyridine-6,12-dione
PubChem CID10816374
Molecular FormulaC28H21F6N3O2
Molecular Weight545.48 g/mol
Exact Mass545.15
IUPAC Name7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylphenyl)-9,10-dihydro-8H-[1,4]diazepino[2,1-g][1,7]naphthyridine-6,12-dione
SMILESCc1ccc(-c2c3n(c(=O)c4ncccc24)CCCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3=O)cc1
InChIInChI=1S/C28H21F6N3O2/c1-16-5-7-18(8-6-16)22-21-4-2-9-35-23(21)25(38)37-11-3-10-36(26(39)24(22)37)15-17-12-19(27(29,30)31)14-20(13-17)28(32,33)34/h2,4-9,12-14H,3,10-11,15H2,1H3
InChIKeyJWRJCBGNBMANEE-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

Analyze 7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylphenyl)-9,10-dihydro-8H-[1,4]diazepino[2,1-g][1,7]naphthyridine-6,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylphenyl)-9,10-dihydro-8H-[1,4]diazepino[2,1-g][1,7]naphthyridine-6,12-dione?
The IUPAC name of 7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylphenyl)-9,10-dihydro-8H-[1,4]diazepino[2,1-g][1,7]naphthyridine-6,12-dione (CID 10816374) is 7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylphenyl)-9,10-dihydro-8H-[1,4]diazepino[2,1-g][1,7]naphthyridine-6,12-dione.
What is the SMILES notation for 7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylphenyl)-9,10-dihydro-8H-[1,4]diazepino[2,1-g][1,7]naphthyridine-6,12-dione?
The canonical SMILES for 7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylphenyl)-9,10-dihydro-8H-[1,4]diazepino[2,1-g][1,7]naphthyridine-6,12-dione is Cc1ccc(-c2c3n(c(=O)c4ncccc24)CCCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3=O)cc1.
What is the InChIKey of 7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylphenyl)-9,10-dihydro-8H-[1,4]diazepino[2,1-g][1,7]naphthyridine-6,12-dione?
The InChIKey is JWRJCBGNBMANEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F6N3O2/c1-16-5-7-18(8-6-16)22-21-4-2-9-35-23(21)25(38)37-11-3-10-36(26(39)24(22)37)15-17-12-19(27(29,30)31)14-20(13-17)28(32,33)34/h2,4-9,12-14H,3,10-11,15H2,1H3.
What are the key properties of 7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylphenyl)-9,10-dihydro-8H-[1,4]diazepino[2,1-g][1,7]naphthyridine-6,12-dione?
7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylphenyl)-9,10-dihydro-8H-[1,4]diazepino[2,1-g][1,7]naphthyridine-6,12-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 7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylphenyl)-9,10-dihydro-8H-[1,4]diazepino[2,1-g][1,7]naphthyridine-6,12-dione is sourced from PubChem (CID 10816374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).