tert-butyl (1R,5R)-6-[7-fluoro-6-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-[1,2]thiazolo[4,3-c]pyridin-3-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate

C37H45FN4O2SSi — CID 171752485

IUPACtert-butyl (1R,5R)-6-[7-fluoro-6-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-[1,2]thiazolo[4,3-c]pyridin-3-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(C)[Si](C#Cc1cccc2cccc(-c3ncc4c(N5C[C@@H]6[C@H]5CCN6C(=O)OC(C)(C)C)snc4c3F)c12)(C(C)C)C(C)C
InChIInChI=1S/C37H45FN4O2SSi/c1-22(2)46(23(3)4,24(5)6)19-17-26-13-10-12-25-14-11-15-27(31(25)26)33-32(38)34-28(20-39-33)35(45-40-34)42-21-30-29(42)16-18-41(30)36(43)44-37(7,8)9/h10-15,20,22-24,29-30H,16,18,21H2,1-9H3/t29-,30-/m1/s1
InChIKeyFDFUOAXVJPLJLK-LOYHVIPDSA-N
MW656.94 g/mol
LogP9.42
Rot. Bonds5

About tert-butyl (1R,5R)-6-[7-fluoro-6-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-[1,2]thiazolo[4,3-c]pyridin-3-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate

tert-butyl (1R,5R)-6-[7-fluoro-6-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-[1,2]thiazolo[4,3-c]pyridin-3-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 171752485) has the molecular formula C37H45FN4O2SSi and a molecular weight of 656.94 g/mol. Its IUPAC name is tert-butyl (1R,5R)-6-[7-fluoro-6-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-[1,2]thiazolo[4,3-c]pyridin-3-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5R)-6-[7-fluoro-6-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-[1,2]thiazolo[4,3-c]pyridin-3-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID171752485
Molecular FormulaC37H45FN4O2SSi
Molecular Weight656.94 g/mol
Exact Mass656.30
IUPAC Nametert-butyl (1R,5R)-6-[7-fluoro-6-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-[1,2]thiazolo[4,3-c]pyridin-3-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(C)[Si](C#Cc1cccc2cccc(-c3ncc4c(N5C[C@@H]6[C@H]5CCN6C(=O)OC(C)(C)C)snc4c3F)c12)(C(C)C)C(C)C
InChIInChI=1S/C37H45FN4O2SSi/c1-22(2)46(23(3)4,24(5)6)19-17-26-13-10-12-25-14-11-15-27(31(25)26)33-32(38)34-28(20-39-33)35(45-40-34)42-21-30-29(42)16-18-41(30)36(43)44-37(7,8)9/h10-15,20,22-24,29-30H,16,18,21H2,1-9H3/t29-,30-/m1/s1
InChIKeyFDFUOAXVJPLJLK-LOYHVIPDSA-N
XLogP9.42
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.94
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (1R,5R)-6-[7-fluoro-6-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-[1,2]thiazolo[4,3-c]pyridin-3-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Related Compounds

(1R,5R)-6-[8-fluoro-7-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-1,6-naphthyridin-4-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid
CID 174191463
(1R,5R)-6-[3-bromo-8-fluoro-7-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-1,6-naphthyridin-4-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid
CID 174191437
tert-butyl 4-[8-fluoro-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[4-[8-fluoro-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate
CID 160771265
tert-butyl (1R,5R)-6-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(diethylamino)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 155233386
2-[8-[3-chloro-4-[(1R,5R)-2,6-diazabicyclo[3.2.0]heptan-6-yl]-8-fluoro-1,6-naphthyridin-7-yl]naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane
CID 171752501
tert-butyl (1R,5R)-6-[7-(3-chloro-2-cyclopropylphenyl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 155233068
8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-3H-pyrido[4,3-d]pyrimidin-4-one
CID 170939576
[8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl] 3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 175801652
benzyl (2S)-2-(cyanomethyl)-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 170939602
2-[8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-piperidin-1-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane
CID 174198380
4-[3-chloro-4-[(1R,5R)-2,6-diazabicyclo[3.2.0]heptan-6-yl]-8-fluoro-1,6-naphthyridin-7-yl]-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol
CID 171752567
(1R,5R)-6-[4-amino-5-fluoro-6-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyridine-3-carbothioyl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid
CID 174191453

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5R)-6-[7-fluoro-6-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-[1,2]thiazolo[4,3-c]pyridin-3-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1R,5R)-6-[7-fluoro-6-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-[1,2]thiazolo[4,3-c]pyridin-3-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate (CID 171752485) is tert-butyl (1R,5R)-6-[7-fluoro-6-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-[1,2]thiazolo[4,3-c]pyridin-3-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,5R)-6-[7-fluoro-6-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-[1,2]thiazolo[4,3-c]pyridin-3-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,5R)-6-[7-fluoro-6-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-[1,2]thiazolo[4,3-c]pyridin-3-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate is CC(C)[Si](C#Cc1cccc2cccc(-c3ncc4c(N5C[C@@H]6[C@H]5CCN6C(=O)OC(C)(C)C)snc4c3F)c12)(C(C)C)C(C)C.
What is the InChIKey of tert-butyl (1R,5R)-6-[7-fluoro-6-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-[1,2]thiazolo[4,3-c]pyridin-3-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is FDFUOAXVJPLJLK-LOYHVIPDSA-N. The full InChI is InChI=1S/C37H45FN4O2SSi/c1-22(2)46(23(3)4,24(5)6)19-17-26-13-10-12-25-14-11-15-27(31(25)26)33-32(38)34-28(20-39-33)35(45-40-34)42-21-30-29(42)16-18-41(30)36(43)44-37(7,8)9/h10-15,20,22-24,29-30H,16,18,21H2,1-9H3/t29-,30-/m1/s1.
What are the key properties of tert-butyl (1R,5R)-6-[7-fluoro-6-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-[1,2]thiazolo[4,3-c]pyridin-3-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate?
tert-butyl (1R,5R)-6-[7-fluoro-6-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-[1,2]thiazolo[4,3-c]pyridin-3-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 656.94 g/mol, XLogP of 9.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5R)-6-[7-fluoro-6-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-[1,2]thiazolo[4,3-c]pyridin-3-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 171752485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).