8-[3-[3-[3-fluoro-5-methoxy-4-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylanilino]-2-methyl-3,4-dihydro-2,7-naphthyridin-1-one

C35H36FN5O3 — CID 155379306

IUPAC8-[3-[3-[3-fluoro-5-methoxy-4-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylanilino]-2-methyl-3,4-dihydro-2,7-naphthyridin-1-one
SMILESCOc1cc(-c2cccc(-c3cccc(Nc4nccc5c4C(=O)N(C)CC5)c3C)c2C)cc(F)c1CN[C@@H]1CNC(=O)C1
InChIInChI=1S/C35H36FN5O3/c1-20-25(23-15-29(36)28(31(16-23)44-4)19-38-24-17-32(42)39-18-24)7-5-8-26(20)27-9-6-10-30(21(27)2)40-34-33-22(11-13-37-34)12-14-41(3)35(33)43/h5-11,13,15-16,24,38H,12,14,17-19H2,1-4H3,(H,37,40)(H,39,42)/t24-/m0/s1
InChIKeyZLWYUQXUJOXTFE-DEOSSOPVSA-N
MW593.70 g/mol
LogP5.53
Rot. Bonds8

About 8-[3-[3-[3-fluoro-5-methoxy-4-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylanilino]-2-methyl-3,4-dihydro-2,7-naphthyridin-1-one

8-[3-[3-[3-fluoro-5-methoxy-4-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylanilino]-2-methyl-3,4-dihydro-2,7-naphthyridin-1-one (PubChem CID 155379306) has the molecular formula C35H36FN5O3 and a molecular weight of 593.70 g/mol. Its IUPAC name is 8-[3-[3-[3-fluoro-5-methoxy-4-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylanilino]-2-methyl-3,4-dihydro-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name8-[3-[3-[3-fluoro-5-methoxy-4-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylanilino]-2-methyl-3,4-dihydro-2,7-naphthyridin-1-one
PubChem CID155379306
Molecular FormulaC35H36FN5O3
Molecular Weight593.70 g/mol
Exact Mass593.28
IUPAC Name8-[3-[3-[3-fluoro-5-methoxy-4-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylanilino]-2-methyl-3,4-dihydro-2,7-naphthyridin-1-one
SMILESCOc1cc(-c2cccc(-c3cccc(Nc4nccc5c4C(=O)N(C)CC5)c3C)c2C)cc(F)c1CN[C@@H]1CNC(=O)C1
InChIInChI=1S/C35H36FN5O3/c1-20-25(23-15-29(36)28(31(16-23)44-4)19-38-24-17-32(42)39-18-24)7-5-8-26(20)27-9-6-10-30(21(27)2)40-34-33-22(11-13-37-34)12-14-41(3)35(33)43/h5-11,13,15-16,24,38H,12,14,17-19H2,1-4H3,(H,37,40)(H,39,42)/t24-/m0/s1
InChIKeyZLWYUQXUJOXTFE-DEOSSOPVSA-N
XLogP5.53
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.70
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 8-[3-[3-[3-fluoro-5-methoxy-4-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylanilino]-2-methyl-3,4-dihydro-2,7-naphthyridin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[3-[3-[3-fluoro-5-methoxy-4-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylanilino]-2-methyl-3,4-dihydro-2,7-naphthyridin-1-one?
The IUPAC name of 8-[3-[3-[3-fluoro-5-methoxy-4-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylanilino]-2-methyl-3,4-dihydro-2,7-naphthyridin-1-one (CID 155379306) is 8-[3-[3-[3-fluoro-5-methoxy-4-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylanilino]-2-methyl-3,4-dihydro-2,7-naphthyridin-1-one.
What is the SMILES notation for 8-[3-[3-[3-fluoro-5-methoxy-4-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylanilino]-2-methyl-3,4-dihydro-2,7-naphthyridin-1-one?
The canonical SMILES for 8-[3-[3-[3-fluoro-5-methoxy-4-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylanilino]-2-methyl-3,4-dihydro-2,7-naphthyridin-1-one is COc1cc(-c2cccc(-c3cccc(Nc4nccc5c4C(=O)N(C)CC5)c3C)c2C)cc(F)c1CN[C@@H]1CNC(=O)C1.
What is the InChIKey of 8-[3-[3-[3-fluoro-5-methoxy-4-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylanilino]-2-methyl-3,4-dihydro-2,7-naphthyridin-1-one?
The InChIKey is ZLWYUQXUJOXTFE-DEOSSOPVSA-N. The full InChI is InChI=1S/C35H36FN5O3/c1-20-25(23-15-29(36)28(31(16-23)44-4)19-38-24-17-32(42)39-18-24)7-5-8-26(20)27-9-6-10-30(21(27)2)40-34-33-22(11-13-37-34)12-14-41(3)35(33)43/h5-11,13,15-16,24,38H,12,14,17-19H2,1-4H3,(H,37,40)(H,39,42)/t24-/m0/s1.
What are the key properties of 8-[3-[3-[3-fluoro-5-methoxy-4-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylanilino]-2-methyl-3,4-dihydro-2,7-naphthyridin-1-one?
8-[3-[3-[3-fluoro-5-methoxy-4-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylanilino]-2-methyl-3,4-dihydro-2,7-naphthyridin-1-one has a molecular weight of 593.70 g/mol, XLogP of 5.53, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[3-[3-fluoro-5-methoxy-4-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylanilino]-2-methyl-3,4-dihydro-2,7-naphthyridin-1-one is sourced from PubChem (CID 155379306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).