2-[1-[(5R)-5-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]azetidin-3-yl]acetic acid

C26H31F2N3O5Si — CID 148663675

IUPAC2-[1-[(5R)-5-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]azetidin-3-yl]acetic acid
SMILESCOc1ccc2c(n1)CCN(C(=O)N1CC(CC(=O)O)C1)[C@H]2C(=O)Cc1cc(F)c([Si](C)(C)C)c(F)c1
InChIInChI=1S/C26H31F2N3O5Si/c1-36-22-6-5-17-20(29-22)7-8-31(26(35)30-13-16(14-30)12-23(33)34)24(17)21(32)11-15-9-18(27)25(19(28)10-15)37(2,3)4/h5-6,9-10,16,24H,7-8,11-14H2,1-4H3,(H,33,34)/t24-/m1/s1
InChIKeyNOHLVBJSXDFLGD-XMMPIXPASA-N
MW531.63 g/mol
LogP3.15
Rot. Bonds7

About 2-[1-[(5R)-5-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]azetidin-3-yl]acetic acid

2-[1-[(5R)-5-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]azetidin-3-yl]acetic acid (PubChem CID 148663675) has the molecular formula C26H31F2N3O5Si and a molecular weight of 531.63 g/mol. Its IUPAC name is 2-[1-[(5R)-5-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(5R)-5-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]azetidin-3-yl]acetic acid
PubChem CID148663675
Molecular FormulaC26H31F2N3O5Si
Molecular Weight531.63 g/mol
Exact Mass531.20
IUPAC Name2-[1-[(5R)-5-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]azetidin-3-yl]acetic acid
SMILESCOc1ccc2c(n1)CCN(C(=O)N1CC(CC(=O)O)C1)[C@H]2C(=O)Cc1cc(F)c([Si](C)(C)C)c(F)c1
InChIInChI=1S/C26H31F2N3O5Si/c1-36-22-6-5-17-20(29-22)7-8-31(26(35)30-13-16(14-30)12-23(33)34)24(17)21(32)11-15-9-18(27)25(19(28)10-15)37(2,3)4/h5-6,9-10,16,24H,7-8,11-14H2,1-4H3,(H,33,34)/t24-/m1/s1
InChIKeyNOHLVBJSXDFLGD-XMMPIXPASA-N
XLogP3.15
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.63
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5R)-5-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[(5R)-5-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]azetidin-3-yl]acetic acid (CID 148663675) is 2-[1-[(5R)-5-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(5R)-5-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(5R)-5-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]azetidin-3-yl]acetic acid is COc1ccc2c(n1)CCN(C(=O)N1CC(CC(=O)O)C1)[C@H]2C(=O)Cc1cc(F)c([Si](C)(C)C)c(F)c1.
What is the InChIKey of 2-[1-[(5R)-5-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]azetidin-3-yl]acetic acid?
The InChIKey is NOHLVBJSXDFLGD-XMMPIXPASA-N. The full InChI is InChI=1S/C26H31F2N3O5Si/c1-36-22-6-5-17-20(29-22)7-8-31(26(35)30-13-16(14-30)12-23(33)34)24(17)21(32)11-15-9-18(27)25(19(28)10-15)37(2,3)4/h5-6,9-10,16,24H,7-8,11-14H2,1-4H3,(H,33,34)/t24-/m1/s1.
What are the key properties of 2-[1-[(5R)-5-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]azetidin-3-yl]acetic acid?
2-[1-[(5R)-5-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]azetidin-3-yl]acetic acid has a molecular weight of 531.63 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5R)-5-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 148663675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).