7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(hydroxymethyl)phenyl]-9-methyl-8,9,10,11-tetrahydro-[1,4]diazocino[2,1-g][1,7]naphthyridine-6,13-dione

C30H25F6N3O3 — CID 19077358

IUPAC7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(hydroxymethyl)phenyl]-9-methyl-8,9,10,11-tetrahydro-[1,4]diazocino[2,1-g][1,7]naphthyridine-6,13-dione
SMILESCC1CCn2c(c(-c3ccc(CO)cc3)c3cccnc3c2=O)C(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C30H25F6N3O3/c1-17-8-10-39-26(24(20-6-4-18(16-40)5-7-20)23-3-2-9-37-25(23)27(39)41)28(42)38(14-17)15-19-11-21(29(31,32)33)13-22(12-19)30(34,35)36/h2-7,9,11-13,17,40H,8,10,14-16H2,1H3
InChIKeyYMXRZCYGYXSSCF-UHFFFAOYSA-N
MW589.54 g/mol
LogP6.28
Rot. Bonds4

About 7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(hydroxymethyl)phenyl]-9-methyl-8,9,10,11-tetrahydro-[1,4]diazocino[2,1-g][1,7]naphthyridine-6,13-dione

7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(hydroxymethyl)phenyl]-9-methyl-8,9,10,11-tetrahydro-[1,4]diazocino[2,1-g][1,7]naphthyridine-6,13-dione (PubChem CID 19077358) has the molecular formula C30H25F6N3O3 and a molecular weight of 589.54 g/mol. Its IUPAC name is 7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(hydroxymethyl)phenyl]-9-methyl-8,9,10,11-tetrahydro-[1,4]diazocino[2,1-g][1,7]naphthyridine-6,13-dione.

Molecular Properties

Compound Name7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(hydroxymethyl)phenyl]-9-methyl-8,9,10,11-tetrahydro-[1,4]diazocino[2,1-g][1,7]naphthyridine-6,13-dione
PubChem CID19077358
Molecular FormulaC30H25F6N3O3
Molecular Weight589.54 g/mol
Exact Mass589.18
IUPAC Name7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(hydroxymethyl)phenyl]-9-methyl-8,9,10,11-tetrahydro-[1,4]diazocino[2,1-g][1,7]naphthyridine-6,13-dione
SMILESCC1CCn2c(c(-c3ccc(CO)cc3)c3cccnc3c2=O)C(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C30H25F6N3O3/c1-17-8-10-39-26(24(20-6-4-18(16-40)5-7-20)23-3-2-9-37-25(23)27(39)41)28(42)38(14-17)15-19-11-21(29(31,32)33)13-22(12-19)30(34,35)36/h2-7,9,11-13,17,40H,8,10,14-16H2,1H3
InChIKeyYMXRZCYGYXSSCF-UHFFFAOYSA-N
XLogP6.28
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.54
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(hydroxymethyl)phenyl]-9-methyl-8,9,10,11-tetrahydro-[1,4]diazocino[2,1-g][1,7]naphthyridine-6,13-dione with MolForge

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Related Compounds

Tak-637
CID 9894349
N-(3,5-bis(trifluoromethyl)benzyl)-N,7-dimethyl-8-oxo-5-p-tolyl-7,8-dihydro-1,7-naphthyridine-6-carboxamide
CID 9871754
N-cyclopropyl-N-(trans-4-pyridin-3-ylcyclohexyl)-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide
CID 16726072
7-Methyl-8-oxo-5-P-tolyl-7,8-dihydro-[1,7]naphthyridine-6-carboxylic acid (S)-[(S)-1-(3,5-bis-trifluoromethyl-phenyl)-ethyl]-methyl-amide (enantiomeric mix)
CID 10053205
7-(3,5-Bis-trifluoromethyl-benzyl)-5-P-tolyl-8,9,10,11-tetrahydro-7H-1,7,11A-triaza-cycloocta[B]naphthalene-6,12-dione (atropisomeric mix)
CID 9855000
5-(4-Fluoro-phenyl)-7-methyl-8-oxo-7,8-dihydro-[1,7]naphthyridine-6-carboxylic acid (3,5-bis-trifluoromethyl-benzyl)-methyl-amide
CID 9871891
2-[3,5-Bis(trifluoromethyl)benzyl]-2,3,4,5-tetrahydro-4alpha-methyl-12-(4-methylphenyl)-8-aza[1,4]diazepino[1,2-b]isoquinoline-1,7-dione
CID 10144275
7-Methyl-8-oxo-5-phenyl-7,8-dihydro-[1,7]naphthyridine-6-carboxylic acid (3,5-bis-trifluoromethyl-benzyl)-methyl-amide
CID 10369373
7-[3,5-Bis(trifluoromethyl)benzyl]-6,7,8,9,10,12-hexahydro-5-(4-methylphenyl)-6,12-dioxo[1,4)diazepino[2,1-g][1,7]naphthyridine
CID 10816374
7-Methyl-8-oxo-5-P-tolyl-7,8-dihydro-[1,7]naphthyridine-6-carboxylic acid (S)-[(R)-1-(3,5-bis-trifluoromethyl-phenyl)-ethyl]-methyl-amide (enantiomeric mix)
CID 10650263
(R)-7-(3,5-Bis-trifluoromethyl-benzyl)-9-methyl-5-p-tolyl-7,8,9,10-tetrahydro-1,7,10a-triaza-cyclohepta[b]naphthalene-6,11-dione
CID 10698085
7-(3,5-Bis-trifluoromethyl-benzyl)-5-p-tolyl-7,8,9,10,11,12-hexahydro-1,7,12a-triaza-cyclonona[b]naphthalene-6,13-dione
CID 10816935

Frequently Asked Questions

What is the IUPAC name of 7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(hydroxymethyl)phenyl]-9-methyl-8,9,10,11-tetrahydro-[1,4]diazocino[2,1-g][1,7]naphthyridine-6,13-dione?
The IUPAC name of 7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(hydroxymethyl)phenyl]-9-methyl-8,9,10,11-tetrahydro-[1,4]diazocino[2,1-g][1,7]naphthyridine-6,13-dione (CID 19077358) is 7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(hydroxymethyl)phenyl]-9-methyl-8,9,10,11-tetrahydro-[1,4]diazocino[2,1-g][1,7]naphthyridine-6,13-dione.
What is the SMILES notation for 7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(hydroxymethyl)phenyl]-9-methyl-8,9,10,11-tetrahydro-[1,4]diazocino[2,1-g][1,7]naphthyridine-6,13-dione?
The canonical SMILES for 7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(hydroxymethyl)phenyl]-9-methyl-8,9,10,11-tetrahydro-[1,4]diazocino[2,1-g][1,7]naphthyridine-6,13-dione is CC1CCn2c(c(-c3ccc(CO)cc3)c3cccnc3c2=O)C(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1.
What is the InChIKey of 7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(hydroxymethyl)phenyl]-9-methyl-8,9,10,11-tetrahydro-[1,4]diazocino[2,1-g][1,7]naphthyridine-6,13-dione?
The InChIKey is YMXRZCYGYXSSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F6N3O3/c1-17-8-10-39-26(24(20-6-4-18(16-40)5-7-20)23-3-2-9-37-25(23)27(39)41)28(42)38(14-17)15-19-11-21(29(31,32)33)13-22(12-19)30(34,35)36/h2-7,9,11-13,17,40H,8,10,14-16H2,1H3.
What are the key properties of 7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(hydroxymethyl)phenyl]-9-methyl-8,9,10,11-tetrahydro-[1,4]diazocino[2,1-g][1,7]naphthyridine-6,13-dione?
7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(hydroxymethyl)phenyl]-9-methyl-8,9,10,11-tetrahydro-[1,4]diazocino[2,1-g][1,7]naphthyridine-6,13-dione has a molecular weight of 589.54 g/mol, XLogP of 6.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(hydroxymethyl)phenyl]-9-methyl-8,9,10,11-tetrahydro-[1,4]diazocino[2,1-g][1,7]naphthyridine-6,13-dione is sourced from PubChem (CID 19077358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).