N-[2-[4-[benzoyl(methyl)amino]-3-(3,4-difluorophenyl)butyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl]benzamide

C37H34F2N4O2 — CID 18462046

IUPACN-[2-[4-[benzoyl(methyl)amino]-3-(3,4-difluorophenyl)butyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl]benzamide
SMILESCN(CC(CCN1CCc2nc3ccccc3c(NC(=O)c3ccccc3)c2C1)c1ccc(F)c(F)c1)C(=O)c1ccccc1
InChIInChI=1S/C37H34F2N4O2/c1-42(37(45)26-12-6-3-7-13-26)23-28(27-16-17-31(38)32(39)22-27)18-20-43-21-19-34-30(24-43)35(29-14-8-9-15-33(29)40-34)41-36(44)25-10-4-2-5-11-25/h2-17,22,28H,18-21,23-24H2,1H3,(H,40,41,44)
InChIKeyXFYSBRIBAFWXDS-UHFFFAOYSA-N
MW604.70 g/mol
LogP7.07
Rot. Bonds9

About N-[2-[4-[benzoyl(methyl)amino]-3-(3,4-difluorophenyl)butyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl]benzamide

N-[2-[4-[benzoyl(methyl)amino]-3-(3,4-difluorophenyl)butyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl]benzamide (PubChem CID 18462046) has the molecular formula C37H34F2N4O2 and a molecular weight of 604.70 g/mol. Its IUPAC name is N-[2-[4-[benzoyl(methyl)amino]-3-(3,4-difluorophenyl)butyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl]benzamide.

Molecular Properties

Compound NameN-[2-[4-[benzoyl(methyl)amino]-3-(3,4-difluorophenyl)butyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl]benzamide
PubChem CID18462046
Molecular FormulaC37H34F2N4O2
Molecular Weight604.70 g/mol
Exact Mass604.26
IUPAC NameN-[2-[4-[benzoyl(methyl)amino]-3-(3,4-difluorophenyl)butyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl]benzamide
SMILESCN(CC(CCN1CCc2nc3ccccc3c(NC(=O)c3ccccc3)c2C1)c1ccc(F)c(F)c1)C(=O)c1ccccc1
InChIInChI=1S/C37H34F2N4O2/c1-42(37(45)26-12-6-3-7-13-26)23-28(27-16-17-31(38)32(39)22-27)18-20-43-21-19-34-30(24-43)35(29-14-8-9-15-33(29)40-34)41-36(44)25-10-4-2-5-11-25/h2-17,22,28H,18-21,23-24H2,1H3,(H,40,41,44)
InChIKeyXFYSBRIBAFWXDS-UHFFFAOYSA-N
XLogP7.07
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.70
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[benzoyl(methyl)amino]-3-(3,4-difluorophenyl)butyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl]benzamide?
The IUPAC name of N-[2-[4-[benzoyl(methyl)amino]-3-(3,4-difluorophenyl)butyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl]benzamide (CID 18462046) is N-[2-[4-[benzoyl(methyl)amino]-3-(3,4-difluorophenyl)butyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl]benzamide.
What is the SMILES notation for N-[2-[4-[benzoyl(methyl)amino]-3-(3,4-difluorophenyl)butyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl]benzamide?
The canonical SMILES for N-[2-[4-[benzoyl(methyl)amino]-3-(3,4-difluorophenyl)butyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl]benzamide is CN(CC(CCN1CCc2nc3ccccc3c(NC(=O)c3ccccc3)c2C1)c1ccc(F)c(F)c1)C(=O)c1ccccc1.
What is the InChIKey of N-[2-[4-[benzoyl(methyl)amino]-3-(3,4-difluorophenyl)butyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl]benzamide?
The InChIKey is XFYSBRIBAFWXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F2N4O2/c1-42(37(45)26-12-6-3-7-13-26)23-28(27-16-17-31(38)32(39)22-27)18-20-43-21-19-34-30(24-43)35(29-14-8-9-15-33(29)40-34)41-36(44)25-10-4-2-5-11-25/h2-17,22,28H,18-21,23-24H2,1H3,(H,40,41,44).
What are the key properties of N-[2-[4-[benzoyl(methyl)amino]-3-(3,4-difluorophenyl)butyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl]benzamide?
N-[2-[4-[benzoyl(methyl)amino]-3-(3,4-difluorophenyl)butyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl]benzamide has a molecular weight of 604.70 g/mol, XLogP of 7.07, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[benzoyl(methyl)amino]-3-(3,4-difluorophenyl)butyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl]benzamide is sourced from PubChem (CID 18462046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).