ethyl 2-[8-chloro-2-[(3,3-difluorocyclobutyl)methyl-methylamino]-9-ethylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate

C24H26ClF2N3O3S — CID 164840519

IUPACethyl 2-[8-chloro-2-[(3,3-difluorocyclobutyl)methyl-methylamino]-9-ethylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate
SMILESCCOC(=O)Cn1c2nc(N(C)CC3CC(F)(F)C3)ccc2c(=O)c2ccc(Cl)c(SCC)c21
InChIInChI=1S/C24H26ClF2N3O3S/c1-4-33-19(31)13-30-20-15(6-8-17(25)22(20)34-5-2)21(32)16-7-9-18(28-23(16)30)29(3)12-14-10-24(26,27)11-14/h6-9,14H,4-5,10-13H2,1-3H3
InChIKeyQBLYFCYVWBLFBR-UHFFFAOYSA-N
MW510.01 g/mol
LogP5.36
Rot. Bonds8

About ethyl 2-[8-chloro-2-[(3,3-difluorocyclobutyl)methyl-methylamino]-9-ethylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate

ethyl 2-[8-chloro-2-[(3,3-difluorocyclobutyl)methyl-methylamino]-9-ethylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate (PubChem CID 164840519) has the molecular formula C24H26ClF2N3O3S and a molecular weight of 510.01 g/mol. Its IUPAC name is ethyl 2-[8-chloro-2-[(3,3-difluorocyclobutyl)methyl-methylamino]-9-ethylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[8-chloro-2-[(3,3-difluorocyclobutyl)methyl-methylamino]-9-ethylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate
PubChem CID164840519
Molecular FormulaC24H26ClF2N3O3S
Molecular Weight510.01 g/mol
Exact Mass509.14
IUPAC Nameethyl 2-[8-chloro-2-[(3,3-difluorocyclobutyl)methyl-methylamino]-9-ethylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate
SMILESCCOC(=O)Cn1c2nc(N(C)CC3CC(F)(F)C3)ccc2c(=O)c2ccc(Cl)c(SCC)c21
InChIInChI=1S/C24H26ClF2N3O3S/c1-4-33-19(31)13-30-20-15(6-8-17(25)22(20)34-5-2)21(32)16-7-9-18(28-23(16)30)29(3)12-14-10-24(26,27)11-14/h6-9,14H,4-5,10-13H2,1-3H3
InChIKeyQBLYFCYVWBLFBR-UHFFFAOYSA-N
XLogP5.36
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.01
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze ethyl 2-[8-chloro-2-[(3,3-difluorocyclobutyl)methyl-methylamino]-9-ethylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate with MolForge

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Related Compounds

ethyl 2-[8-chloro-2-(dimethylamino)-9-ethenyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate
CID 164840475
ethyl 2-[8-chloro-2-[(3-methylcyclobutyl)methylamino]-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate
CID 167655107
ethyl 2-[8-chloro-9-(dimethylamino)-2-ethyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate
CID 155300910
ethyl 2-[8-chloro-9-(methylamino)-5-oxo-2-propan-2-ylbenzo[b][1,8]naphthyridin-10-yl]acetate
CID 155287632
disodium;1-butylimidazole;2-[8-chloro-2-[2-imidazol-1-ylethyl(methyl)amino]-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate;2-[8-chloro-2-[2-imidazol-1-ylethyl(methyl)amino]-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid;ethyl 2-(2,8-dichloro-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl)acetate;hydroxide
CID 167645295
ethane;2-[2-[(3-methoxycyclobutyl)-methylamino]-8-methyl-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid
CID 155723895
sodium;8-chloro-2-(dimethylamino)-9-methylsulfanyl-10-(2-oxoethyl)benzo[b][1,8]naphthyridin-5-one;hydroxide
CID 164840534
ethyl 2-[6-chloro-5-(dimethylamino)-2-methyl-9-oxoacridin-10-yl]acetate
CID 155297681
ethyl 2-[3-chloro-4-(dimethylamino)-9-oxo-6-prop-1-en-2-ylacridin-10-yl]acetate
CID 164822559
2-[8-chloro-9-methylsulfanyl-2-(oxetan-3-ylidenemethyl)-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid
CID 155287806
ethyl 2-(3-chloro-9-oxo-4-pyridin-3-ylacridin-10-yl)acetate
CID 138658390
2-(2-acetyl-8-chloro-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl)acetaldehyde
CID 164840495

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[8-chloro-2-[(3,3-difluorocyclobutyl)methyl-methylamino]-9-ethylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate?
The IUPAC name of ethyl 2-[8-chloro-2-[(3,3-difluorocyclobutyl)methyl-methylamino]-9-ethylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate (CID 164840519) is ethyl 2-[8-chloro-2-[(3,3-difluorocyclobutyl)methyl-methylamino]-9-ethylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate.
What is the SMILES notation for ethyl 2-[8-chloro-2-[(3,3-difluorocyclobutyl)methyl-methylamino]-9-ethylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate?
The canonical SMILES for ethyl 2-[8-chloro-2-[(3,3-difluorocyclobutyl)methyl-methylamino]-9-ethylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate is CCOC(=O)Cn1c2nc(N(C)CC3CC(F)(F)C3)ccc2c(=O)c2ccc(Cl)c(SCC)c21.
What is the InChIKey of ethyl 2-[8-chloro-2-[(3,3-difluorocyclobutyl)methyl-methylamino]-9-ethylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate?
The InChIKey is QBLYFCYVWBLFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF2N3O3S/c1-4-33-19(31)13-30-20-15(6-8-17(25)22(20)34-5-2)21(32)16-7-9-18(28-23(16)30)29(3)12-14-10-24(26,27)11-14/h6-9,14H,4-5,10-13H2,1-3H3.
What are the key properties of ethyl 2-[8-chloro-2-[(3,3-difluorocyclobutyl)methyl-methylamino]-9-ethylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate?
ethyl 2-[8-chloro-2-[(3,3-difluorocyclobutyl)methyl-methylamino]-9-ethylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate has a molecular weight of 510.01 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[8-chloro-2-[(3,3-difluorocyclobutyl)methyl-methylamino]-9-ethylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate is sourced from PubChem (CID 164840519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).