4-[7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-methyl-6,13-dioxo-8,9,10,11-tetrahydro-[1,4]diazocino[2,1-g][1,7]naphthyridin-5-yl]benzaldehyde

C30H23F6N3O3 — CID 19077356

IUPAC4-[7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-methyl-6,13-dioxo-8,9,10,11-tetrahydro-[1,4]diazocino[2,1-g][1,7]naphthyridin-5-yl]benzaldehyde
SMILESCC1CCn2c(c(-c3ccc(C=O)cc3)c3cccnc3c2=O)C(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C30H23F6N3O3/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/h2-7,9,11-13,16-17H,8,10,14-15H2,1H3
InChIKeyDXLAGUNNHFOTCI-UHFFFAOYSA-N
MW587.52 g/mol
LogP6.60
Rot. Bonds4

About 4-[7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-methyl-6,13-dioxo-8,9,10,11-tetrahydro-[1,4]diazocino[2,1-g][1,7]naphthyridin-5-yl]benzaldehyde

4-[7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-methyl-6,13-dioxo-8,9,10,11-tetrahydro-[1,4]diazocino[2,1-g][1,7]naphthyridin-5-yl]benzaldehyde (PubChem CID 19077356) has the molecular formula C30H23F6N3O3 and a molecular weight of 587.52 g/mol. Its IUPAC name is 4-[7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-methyl-6,13-dioxo-8,9,10,11-tetrahydro-[1,4]diazocino[2,1-g][1,7]naphthyridin-5-yl]benzaldehyde.

Molecular Properties

Compound Name4-[7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-methyl-6,13-dioxo-8,9,10,11-tetrahydro-[1,4]diazocino[2,1-g][1,7]naphthyridin-5-yl]benzaldehyde
PubChem CID19077356
Molecular FormulaC30H23F6N3O3
Molecular Weight587.52 g/mol
Exact Mass587.16
IUPAC Name4-[7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-methyl-6,13-dioxo-8,9,10,11-tetrahydro-[1,4]diazocino[2,1-g][1,7]naphthyridin-5-yl]benzaldehyde
SMILESCC1CCn2c(c(-c3ccc(C=O)cc3)c3cccnc3c2=O)C(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C30H23F6N3O3/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/h2-7,9,11-13,16-17H,8,10,14-15H2,1H3
InChIKeyDXLAGUNNHFOTCI-UHFFFAOYSA-N
XLogP6.60
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.52
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-methyl-6,13-dioxo-8,9,10,11-tetrahydro-[1,4]diazocino[2,1-g][1,7]naphthyridin-5-yl]benzaldehyde?
The IUPAC name of 4-[7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-methyl-6,13-dioxo-8,9,10,11-tetrahydro-[1,4]diazocino[2,1-g][1,7]naphthyridin-5-yl]benzaldehyde (CID 19077356) is 4-[7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-methyl-6,13-dioxo-8,9,10,11-tetrahydro-[1,4]diazocino[2,1-g][1,7]naphthyridin-5-yl]benzaldehyde.
What is the SMILES notation for 4-[7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-methyl-6,13-dioxo-8,9,10,11-tetrahydro-[1,4]diazocino[2,1-g][1,7]naphthyridin-5-yl]benzaldehyde?
The canonical SMILES for 4-[7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-methyl-6,13-dioxo-8,9,10,11-tetrahydro-[1,4]diazocino[2,1-g][1,7]naphthyridin-5-yl]benzaldehyde is CC1CCn2c(c(-c3ccc(C=O)cc3)c3cccnc3c2=O)C(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1.
What is the InChIKey of 4-[7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-methyl-6,13-dioxo-8,9,10,11-tetrahydro-[1,4]diazocino[2,1-g][1,7]naphthyridin-5-yl]benzaldehyde?
The InChIKey is DXLAGUNNHFOTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F6N3O3/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/h2-7,9,11-13,16-17H,8,10,14-15H2,1H3.
What are the key properties of 4-[7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-methyl-6,13-dioxo-8,9,10,11-tetrahydro-[1,4]diazocino[2,1-g][1,7]naphthyridin-5-yl]benzaldehyde?
4-[7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-methyl-6,13-dioxo-8,9,10,11-tetrahydro-[1,4]diazocino[2,1-g][1,7]naphthyridin-5-yl]benzaldehyde has a molecular weight of 587.52 g/mol, XLogP of 6.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-methyl-6,13-dioxo-8,9,10,11-tetrahydro-[1,4]diazocino[2,1-g][1,7]naphthyridin-5-yl]benzaldehyde is sourced from PubChem (CID 19077356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).