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

C26H33ClFN5O5 — CID 178163909

IUPACtert-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
SMILESC[C@H](Oc1nc(Cl)c(F)c2cc(C3CCC(=O)N3)[nH]c(=O)c12)[C@H]1NC[C@@]2(C)CC[C@@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C26H33ClFN5O5/c1-12(20-16-8-9-26(5,11-29-20)33(16)24(36)38-25(2,3)4)37-23-18-13(19(28)21(27)32-23)10-15(31-22(18)35)14-6-7-17(34)30-14/h10,12,14,16,20,29H,6-9,11H2,1-5H3,(H,30,34)(H,31,35)/t12-,14?,16-,20+,26+/m0/s1
InChIKeyBRXLROSCGGFYFO-PQAMBTOMSA-N
MW550.03 g/mol
LogP3.56
Rot. Bonds4

About 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

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 (PubChem CID 178163909) has the molecular formula C26H33ClFN5O5 and a molecular weight of 550.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID178163909
Molecular FormulaC26H33ClFN5O5
Molecular Weight550.03 g/mol
Exact Mass549.22
IUPAC Nametert-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
SMILESC[C@H](Oc1nc(Cl)c(F)c2cc(C3CCC(=O)N3)[nH]c(=O)c12)[C@H]1NC[C@@]2(C)CC[C@@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C26H33ClFN5O5/c1-12(20-16-8-9-26(5,11-29-20)33(16)24(36)38-25(2,3)4)37-23-18-13(19(28)21(27)32-23)10-15(31-22(18)35)14-6-7-17(34)30-14/h10,12,14,16,20,29H,6-9,11H2,1-5H3,(H,30,34)(H,31,35)/t12-,14?,16-,20+,26+/m0/s1
InChIKeyBRXLROSCGGFYFO-PQAMBTOMSA-N
XLogP3.56
TPSA125.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.03
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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 (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 (1R,3R,4R)-3-amino-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 167369795
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
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
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 (4R,7S,8S,9S)-13-chloro-17-[4,4-difluoro-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-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 178163727
(1S,2S,5R)-2-[1-[(7,8-dichloro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 170357309
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-[[7-chloro-6-fluoro-4,11-dimethyl-3-(5-oxopyrrolidin-2-yl)-10-oxa-2,8,13-triazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaen-12-yl]methyl]-N-pentan-2-ylcarbamate;ethane
CID 178163646
(1S,2S,5R)-2-[2-[tert-butyl(diphenyl)silyl]oxy-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 174147096
tert-butyl 8-[7-bromo-6-chloro-8-fluoro-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]quinazolin-4-yl]-2,8-diazaspiro[3.5]nonane-2-carboxylate
CID 171415554

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](Oc1nc(Cl)c(F)c2cc(C3CCC(=O)N3)[nH]c(=O)c12)[C@H]1NC[C@@]2(C)CC[C@@H]1N2C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is BRXLROSCGGFYFO-PQAMBTOMSA-N. The full InChI is InChI=1S/C26H33ClFN5O5/c1-12(20-16-8-9-26(5,11-29-20)33(16)24(36)38-25(2,3)4)37-23-18-13(19(28)21(27)32-23)10-15(31-22(18)35)14-6-7-17(34)30-14/h10,12,14,16,20,29H,6-9,11H2,1-5H3,(H,30,34)(H,31,35)/t12-,14?,16-,20+,26+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 550.03 g/mol, XLogP of 3.56, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178163909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).