(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

C35H38F2N4O2Si — CID 174191463

IUPAC(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
SMILESCC(C)[Si](C#Cc1c(F)ccc2cccc(-c3ncc4c(N5C[C@@H]6[C@H]5CCN6C(=O)O)ccnc4c3F)c12)(C(C)C)C(C)C
InChIInChI=1S/C35H38F2N4O2Si/c1-20(2)44(21(3)4,22(5)6)17-14-24-27(36)11-10-23-8-7-9-25(31(23)24)33-32(37)34-26(18-39-33)28(12-15-38-34)41-19-30-29(41)13-16-40(30)35(42)43/h7-12,15,18,20-22,29-30H,13,16,19H2,1-6H3,(H,42,43)/t29-,30-/m1/s1
InChIKeyWBSPSIDFJLAAIZ-LOYHVIPDSA-N
MW612.80 g/mol
LogP8.24
Rot. Bonds5

About (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

(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 (PubChem CID 174191463) has the molecular formula C35H38F2N4O2Si and a molecular weight of 612.80 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID174191463
Molecular FormulaC35H38F2N4O2Si
Molecular Weight612.80 g/mol
Exact Mass612.27
IUPAC Name(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
SMILESCC(C)[Si](C#Cc1c(F)ccc2cccc(-c3ncc4c(N5C[C@@H]6[C@H]5CCN6C(=O)O)ccnc4c3F)c12)(C(C)C)C(C)C
InChIInChI=1S/C35H38F2N4O2Si/c1-20(2)44(21(3)4,22(5)6)17-14-24-27(36)11-10-23-8-7-9-25(31(23)24)33-32(37)34-26(18-39-33)28(12-15-38-34)41-19-30-29(41)13-16-40(30)35(42)43/h7-12,15,18,20-22,29-30H,13,16,19H2,1-6H3,(H,42,43)/t29-,30-/m1/s1
InChIKeyWBSPSIDFJLAAIZ-LOYHVIPDSA-N
XLogP8.24
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.80
LogP ≤ 58.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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 (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
(4S,7R,8S)-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-20-[(2-methylpropan-2-yl)oxycarbonyl]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-17-carboxylic acid
CID 171853628
1-[(1R,5R)-6-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-propan-2-yloxypyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one
CID 155229579
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 3-[2-[[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoro-7-[7-fluoro-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 174144608
(4S,7R,8S)-N-[(2R)-1-(dimethylamino)propan-2-yl]-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-17-carboxamide
CID 171853631
tert-butyl (4S,7R,8S)-17-cyano-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
CID 171853611
(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
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
1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-1,6-naphthyridin-4-yl]-3-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 161237323
4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-1,6-naphthyridine
CID 167538778

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[Si](C#Cc1c(F)ccc2cccc(-c3ncc4c(N5C[C@@H]6[C@H]5CCN6C(=O)O)ccnc4c3F)c12)(C(C)C)C(C)C.
What is the InChIKey of (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?
The InChIKey is WBSPSIDFJLAAIZ-LOYHVIPDSA-N. The full InChI is InChI=1S/C35H38F2N4O2Si/c1-20(2)44(21(3)4,22(5)6)17-14-24-27(36)11-10-23-8-7-9-25(31(23)24)33-32(37)34-26(18-39-33)28(12-15-38-34)41-19-30-29(41)13-16-40(30)35(42)43/h7-12,15,18,20-22,29-30H,13,16,19H2,1-6H3,(H,42,43)/t29-,30-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 612.80 g/mol, XLogP of 8.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 174191463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).