8-(3-aminobutan-2-yloxy)-6-chloro-3-ethenyl-5-fluoro-4-methyl-2H-2,7-naphthyridin-1-one;tert-butyl 2-cyclopropyl-4-methylazetidine-1-carboxylate

C27H38ClFN4O4 — CID 178163845

IUPAC8-(3-aminobutan-2-yloxy)-6-chloro-3-ethenyl-5-fluoro-4-methyl-2H-2,7-naphthyridin-1-one;tert-butyl 2-cyclopropyl-4-methylazetidine-1-carboxylate
SMILESC=Cc1[nH]c(=O)c2c(OC(C)C(C)N)nc(Cl)c(F)c2c1C.CC1CC(C2CC2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H17ClFN3O2.C12H21NO2/c1-5-9-6(2)10-11(14(21)19-9)15(20-13(16)12(10)17)22-8(4)7(3)18;1-8-7-10(9-5-6-9)13(8)11(14)15-12(2,3)4/h5,7-8H,1,18H2,2-4H3,(H,19,21);8-10H,5-7H2,1-4H3
InChIKeyZLLGIZOCDMERNY-UHFFFAOYSA-N
MW537.08 g/mol
LogP5.58
Rot. Bonds5

About 8-(3-aminobutan-2-yloxy)-6-chloro-3-ethenyl-5-fluoro-4-methyl-2H-2,7-naphthyridin-1-one;tert-butyl 2-cyclopropyl-4-methylazetidine-1-carboxylate

8-(3-aminobutan-2-yloxy)-6-chloro-3-ethenyl-5-fluoro-4-methyl-2H-2,7-naphthyridin-1-one;tert-butyl 2-cyclopropyl-4-methylazetidine-1-carboxylate (PubChem CID 178163845) has the molecular formula C27H38ClFN4O4 and a molecular weight of 537.08 g/mol. Its IUPAC name is 8-(3-aminobutan-2-yloxy)-6-chloro-3-ethenyl-5-fluoro-4-methyl-2H-2,7-naphthyridin-1-one;tert-butyl 2-cyclopropyl-4-methylazetidine-1-carboxylate.

Molecular Properties

Compound Name8-(3-aminobutan-2-yloxy)-6-chloro-3-ethenyl-5-fluoro-4-methyl-2H-2,7-naphthyridin-1-one;tert-butyl 2-cyclopropyl-4-methylazetidine-1-carboxylate
PubChem CID178163845
Molecular FormulaC27H38ClFN4O4
Molecular Weight537.08 g/mol
Exact Mass536.26
IUPAC Name8-(3-aminobutan-2-yloxy)-6-chloro-3-ethenyl-5-fluoro-4-methyl-2H-2,7-naphthyridin-1-one;tert-butyl 2-cyclopropyl-4-methylazetidine-1-carboxylate
SMILESC=Cc1[nH]c(=O)c2c(OC(C)C(C)N)nc(Cl)c(F)c2c1C.CC1CC(C2CC2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H17ClFN3O2.C12H21NO2/c1-5-9-6(2)10-11(14(21)19-9)15(20-13(16)12(10)17)22-8(4)7(3)18;1-8-7-10(9-5-6-9)13(8)11(14)15-12(2,3)4/h5,7-8H,1,18H2,2-4H3,(H,19,21);8-10H,5-7H2,1-4H3
InChIKeyZLLGIZOCDMERNY-UHFFFAOYSA-N
XLogP5.58
TPSA110.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.08
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (1S,2S,5R)-2-[1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]propyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 176778532
tert-butyl (2R)-2-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]piperidine-1-carboxylate
CID 170726383
tert-butyl N-(2-aminoethyl)-N-[3-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]butyl]carbamate;ethane
CID 177041550
20-O-tert-butyl 4-O-propan-2-yl (4R,7S,8S)-13-chloro-14-fluoro-9,16,17-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-4,20-dicarboxylate
CID 178163751
tert-butyl (1R,4S,5S)-4-[(1S)-1-[[3-chloro-4-fluoro-8-oxo-6-(5-oxopyrrolidin-2-yl)-7H-2,7-naphthyridin-1-yl]oxy]ethyl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 178163909
tert-butyl (2S)-2-(6-chloro-5-methylpyrimidin-4-yl)oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 58414630
tert-butyl (4R,7S,8S)-13-chloro-14-fluoro-4,9,16,17-tetramethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
CID 178163610
tert-butyl (2R)-4-[(6-chloro-4-ethenyl-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1-carboxylate
CID 166677856
tert-butyl 2,4,6,8-tetramethyl-5-oxoazocane-1-carboxylate
CID 123266281
(1S,2R,5R)-2-[1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]-2,2,2-trifluoroethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 170357216
tert-butyl (4R,7S,8S,9S)-17-[2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-13-chloro-14-fluoro-4,9,16-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-20-carboxylate
CID 178163990
tert-butyl 2-methyl-6-(2-oxocyclopentyl)piperidine-1-carboxylate
CID 116685241

Frequently Asked Questions

What is the IUPAC name of 8-(3-aminobutan-2-yloxy)-6-chloro-3-ethenyl-5-fluoro-4-methyl-2H-2,7-naphthyridin-1-one;tert-butyl 2-cyclopropyl-4-methylazetidine-1-carboxylate?
The IUPAC name of 8-(3-aminobutan-2-yloxy)-6-chloro-3-ethenyl-5-fluoro-4-methyl-2H-2,7-naphthyridin-1-one;tert-butyl 2-cyclopropyl-4-methylazetidine-1-carboxylate (CID 178163845) is 8-(3-aminobutan-2-yloxy)-6-chloro-3-ethenyl-5-fluoro-4-methyl-2H-2,7-naphthyridin-1-one;tert-butyl 2-cyclopropyl-4-methylazetidine-1-carboxylate.
What is the SMILES notation for 8-(3-aminobutan-2-yloxy)-6-chloro-3-ethenyl-5-fluoro-4-methyl-2H-2,7-naphthyridin-1-one;tert-butyl 2-cyclopropyl-4-methylazetidine-1-carboxylate?
The canonical SMILES for 8-(3-aminobutan-2-yloxy)-6-chloro-3-ethenyl-5-fluoro-4-methyl-2H-2,7-naphthyridin-1-one;tert-butyl 2-cyclopropyl-4-methylazetidine-1-carboxylate is C=Cc1[nH]c(=O)c2c(OC(C)C(C)N)nc(Cl)c(F)c2c1C.CC1CC(C2CC2)N1C(=O)OC(C)(C)C.
What is the InChIKey of 8-(3-aminobutan-2-yloxy)-6-chloro-3-ethenyl-5-fluoro-4-methyl-2H-2,7-naphthyridin-1-one;tert-butyl 2-cyclopropyl-4-methylazetidine-1-carboxylate?
The InChIKey is ZLLGIZOCDMERNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFN3O2.C12H21NO2/c1-5-9-6(2)10-11(14(21)19-9)15(20-13(16)12(10)17)22-8(4)7(3)18;1-8-7-10(9-5-6-9)13(8)11(14)15-12(2,3)4/h5,7-8H,1,18H2,2-4H3,(H,19,21);8-10H,5-7H2,1-4H3.
What are the key properties of 8-(3-aminobutan-2-yloxy)-6-chloro-3-ethenyl-5-fluoro-4-methyl-2H-2,7-naphthyridin-1-one;tert-butyl 2-cyclopropyl-4-methylazetidine-1-carboxylate?
8-(3-aminobutan-2-yloxy)-6-chloro-3-ethenyl-5-fluoro-4-methyl-2H-2,7-naphthyridin-1-one;tert-butyl 2-cyclopropyl-4-methylazetidine-1-carboxylate has a molecular weight of 537.08 g/mol, XLogP of 5.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-aminobutan-2-yloxy)-6-chloro-3-ethenyl-5-fluoro-4-methyl-2H-2,7-naphthyridin-1-one;tert-butyl 2-cyclopropyl-4-methylazetidine-1-carboxylate is sourced from PubChem (CID 178163845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).