1-(4-acetylphenyl)-3-[2-[7-[7-[2-[(3-fluoro-4-methylphenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea

C37H41FN8O3 — CID 90913127

IUPAC1-(4-acetylphenyl)-3-[2-[7-[7-[2-[(3-fluoro-4-methylphenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea
SMILESCC(=O)c1ccc(NC(=O)NCCc2ccc3c(n2)NC(C2CNc4nc(CCNC(=O)Nc5ccc(C)c(F)c5)ccc4C2)CC3)cc1
InChIInChI=1S/C37H41FN8O3/c1-22-3-9-31(20-32(22)38)45-37(49)40-17-15-29-13-7-26-19-27(21-41-34(26)42-29)33-14-8-25-6-12-30(43-35(25)46-33)16-18-39-36(48)44-28-10-4-24(5-11-28)23(2)47/h3-7,9-13,20,27,33H,8,14-19,21H2,1-2H3,(H,41,42)(H,43,46)(H2,39,44,48)(H2,40,45,49)
InChIKeyWHYRUSMAISNPTP-UHFFFAOYSA-N
MW664.79 g/mol
LogP5.87
Rot. Bonds10

About 1-(4-acetylphenyl)-3-[2-[7-[7-[2-[(3-fluoro-4-methylphenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea

1-(4-acetylphenyl)-3-[2-[7-[7-[2-[(3-fluoro-4-methylphenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea (PubChem CID 90913127) has the molecular formula C37H41FN8O3 and a molecular weight of 664.79 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-[2-[7-[7-[2-[(3-fluoro-4-methylphenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea.

Molecular Properties

Compound Name1-(4-acetylphenyl)-3-[2-[7-[7-[2-[(3-fluoro-4-methylphenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea
PubChem CID90913127
Molecular FormulaC37H41FN8O3
Molecular Weight664.79 g/mol
Exact Mass664.33
IUPAC Name1-(4-acetylphenyl)-3-[2-[7-[7-[2-[(3-fluoro-4-methylphenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea
SMILESCC(=O)c1ccc(NC(=O)NCCc2ccc3c(n2)NC(C2CNc4nc(CCNC(=O)Nc5ccc(C)c(F)c5)ccc4C2)CC3)cc1
InChIInChI=1S/C37H41FN8O3/c1-22-3-9-31(20-32(22)38)45-37(49)40-17-15-29-13-7-26-19-27(21-41-34(26)42-29)33-14-8-25-6-12-30(43-35(25)46-33)16-18-39-36(48)44-28-10-4-24(5-11-28)23(2)47/h3-7,9-13,20,27,33H,8,14-19,21H2,1-2H3,(H,41,42)(H,43,46)(H2,39,44,48)(H2,40,45,49)
InChIKeyWHYRUSMAISNPTP-UHFFFAOYSA-N
XLogP5.87
TPSA149.17 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500664.79
LogP ≤ 55.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 1-(4-acetylphenyl)-3-[2-[7-[7-[2-[(3-fluoro-4-methylphenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea with MolForge

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Related Compounds

1-[4-[4-(Dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)phenyl]urea
CID 126752691
1-[(2-fluorophenyl)methyl]-7-methyl-N-(4-methylcyclohexyl)-4-oxo-1,8-naphthyridine-3-carboxamide
CID 16086898
1-[(4-fluorophenyl)methyl]-7-methyl-N-(4-methylcyclohexyl)-4-oxo-1,8-naphthyridine-3-carboxamide
CID 16086904
7-Methyl-4-oxo-1,4-dihydro-[1,8]naphthyridine-3-carboxylic acid 4-benzoylamino-benzylamide
CID 44403661
3-methyl-N-[7-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]heptyl]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide
CID 53475399
N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-[[[6-methyl-2-(3-methylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]benzamide
CID 56954142
3-methyl-N-[6-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]hexyl]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide
CID 70687357
3-methyl-N-[8-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]octyl]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide
CID 70691518
N-[2-fluoro-4-[1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methylamino]-1-oxopropan-2-yl]phenyl]benzamide
CID 145983963
5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluoro-N-propylbenzamide
CID 57441860
5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-ethyl-2-fluorobenzamide
CID 57441863
N-(2-amino-5-fluorophenyl)-2-piperazin-1-ylquinoline-6-carboxamide
CID 77846923

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-3-[2-[7-[7-[2-[(3-fluoro-4-methylphenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea?
The IUPAC name of 1-(4-acetylphenyl)-3-[2-[7-[7-[2-[(3-fluoro-4-methylphenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea (CID 90913127) is 1-(4-acetylphenyl)-3-[2-[7-[7-[2-[(3-fluoro-4-methylphenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea.
What is the SMILES notation for 1-(4-acetylphenyl)-3-[2-[7-[7-[2-[(3-fluoro-4-methylphenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea?
The canonical SMILES for 1-(4-acetylphenyl)-3-[2-[7-[7-[2-[(3-fluoro-4-methylphenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea is CC(=O)c1ccc(NC(=O)NCCc2ccc3c(n2)NC(C2CNc4nc(CCNC(=O)Nc5ccc(C)c(F)c5)ccc4C2)CC3)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-3-[2-[7-[7-[2-[(3-fluoro-4-methylphenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea?
The InChIKey is WHYRUSMAISNPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41FN8O3/c1-22-3-9-31(20-32(22)38)45-37(49)40-17-15-29-13-7-26-19-27(21-41-34(26)42-29)33-14-8-25-6-12-30(43-35(25)46-33)16-18-39-36(48)44-28-10-4-24(5-11-28)23(2)47/h3-7,9-13,20,27,33H,8,14-19,21H2,1-2H3,(H,41,42)(H,43,46)(H2,39,44,48)(H2,40,45,49).
What are the key properties of 1-(4-acetylphenyl)-3-[2-[7-[7-[2-[(3-fluoro-4-methylphenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea?
1-(4-acetylphenyl)-3-[2-[7-[7-[2-[(3-fluoro-4-methylphenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea has a molecular weight of 664.79 g/mol, XLogP of 5.87, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-3-[2-[7-[7-[2-[(3-fluoro-4-methylphenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea is sourced from PubChem (CID 90913127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).