2-[6-[6-[[2-fluoro-4-(oxetan-3-yl)phenyl]methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-3-[[(2R)-oxetan-2-yl]methyl]-4,5-dihydro-3H-1-benzazepine-7-carboxylic acid

C37H40FN3O5 — CID 167273108

IUPAC2-[6-[6-[[2-fluoro-4-(oxetan-3-yl)phenyl]methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-3-[[(2R)-oxetan-2-yl]methyl]-4,5-dihydro-3H-1-benzazepine-7-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CCC(C[C@@H]1CCO1)C(C1CC13CCN(c1cccc(OCc4ccc(C5COC5)cc4F)n1)CC3)=N2
InChIInChI=1S/C37H40FN3O5/c38-31-18-23(28-20-44-21-28)4-7-27(31)22-46-34-3-1-2-33(40-34)41-13-11-37(12-14-41)19-30(37)35-25(17-29-10-15-45-29)6-5-24-16-26(36(42)43)8-9-32(24)39-35/h1-4,7-9,16,18,25,28-30H,5-6,10-15,17,19-22H2,(H,42,43)/t25?,29-,30?/m0/s1
InChIKeyMGNREARRJXCJSZ-STDXNEQLSA-N
MW625.74 g/mol
LogP6.73
Rot. Bonds9

About 2-[6-[6-[[2-fluoro-4-(oxetan-3-yl)phenyl]methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-3-[[(2R)-oxetan-2-yl]methyl]-4,5-dihydro-3H-1-benzazepine-7-carboxylic acid

2-[6-[6-[[2-fluoro-4-(oxetan-3-yl)phenyl]methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-3-[[(2R)-oxetan-2-yl]methyl]-4,5-dihydro-3H-1-benzazepine-7-carboxylic acid (PubChem CID 167273108) has the molecular formula C37H40FN3O5 and a molecular weight of 625.74 g/mol. Its IUPAC name is 2-[6-[6-[[2-fluoro-4-(oxetan-3-yl)phenyl]methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-3-[[(2R)-oxetan-2-yl]methyl]-4,5-dihydro-3H-1-benzazepine-7-carboxylic acid.

Molecular Properties

Compound Name2-[6-[6-[[2-fluoro-4-(oxetan-3-yl)phenyl]methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-3-[[(2R)-oxetan-2-yl]methyl]-4,5-dihydro-3H-1-benzazepine-7-carboxylic acid
PubChem CID167273108
Molecular FormulaC37H40FN3O5
Molecular Weight625.74 g/mol
Exact Mass625.30
IUPAC Name2-[6-[6-[[2-fluoro-4-(oxetan-3-yl)phenyl]methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-3-[[(2R)-oxetan-2-yl]methyl]-4,5-dihydro-3H-1-benzazepine-7-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CCC(C[C@@H]1CCO1)C(C1CC13CCN(c1cccc(OCc4ccc(C5COC5)cc4F)n1)CC3)=N2
InChIInChI=1S/C37H40FN3O5/c38-31-18-23(28-20-44-21-28)4-7-27(31)22-46-34-3-1-2-33(40-34)41-13-11-37(12-14-41)19-30(37)35-25(17-29-10-15-45-29)6-5-24-16-26(36(42)43)8-9-32(24)39-35/h1-4,7-9,16,18,25,28-30H,5-6,10-15,17,19-22H2,(H,42,43)/t25?,29-,30?/m0/s1
InChIKeyMGNREARRJXCJSZ-STDXNEQLSA-N
XLogP6.73
TPSA93.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.74
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[6-[6-[[2-fluoro-4-(oxetan-3-yl)phenyl]methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-3-[[(2R)-oxetan-2-yl]methyl]-4,5-dihydro-3H-1-benzazepine-7-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

5-[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-6-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-d][1,3]oxazole-2-carboxylic acid
CID 164760762
2-[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-3-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid
CID 164760671
2-[[4-[6-[(4-ethynyl-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 170267182
2-[1-[1-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175517508
2-[[4-[[2-fluoro-4-(oxetan-3-yl)phenyl]methoxy]-9-oxa-3,13-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 167273136
2-[(1S)-1-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175368032
2-[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]spiro[2.5]octan-2-yl]-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 178098806
2-[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-1-(2-methoxyethyl)imidazo[4,5-b]pyridine-6-carboxylic acid
CID 153374125
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-oxopiperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 155090399
(3S)-2-[[4-[6-[(5-chloro-3-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 174217699
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]-cyclopropylmethyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 167093615
3-[[1-(cyanomethyl)cyclopropyl]methyl]-2-[6-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-2-yl]benzimidazole-5-carboxylic acid
CID 178174269

Frequently Asked Questions

What is the IUPAC name of 2-[6-[6-[[2-fluoro-4-(oxetan-3-yl)phenyl]methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-3-[[(2R)-oxetan-2-yl]methyl]-4,5-dihydro-3H-1-benzazepine-7-carboxylic acid?
The IUPAC name of 2-[6-[6-[[2-fluoro-4-(oxetan-3-yl)phenyl]methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-3-[[(2R)-oxetan-2-yl]methyl]-4,5-dihydro-3H-1-benzazepine-7-carboxylic acid (CID 167273108) is 2-[6-[6-[[2-fluoro-4-(oxetan-3-yl)phenyl]methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-3-[[(2R)-oxetan-2-yl]methyl]-4,5-dihydro-3H-1-benzazepine-7-carboxylic acid.
What is the SMILES notation for 2-[6-[6-[[2-fluoro-4-(oxetan-3-yl)phenyl]methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-3-[[(2R)-oxetan-2-yl]methyl]-4,5-dihydro-3H-1-benzazepine-7-carboxylic acid?
The canonical SMILES for 2-[6-[6-[[2-fluoro-4-(oxetan-3-yl)phenyl]methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-3-[[(2R)-oxetan-2-yl]methyl]-4,5-dihydro-3H-1-benzazepine-7-carboxylic acid is O=C(O)c1ccc2c(c1)CCC(C[C@@H]1CCO1)C(C1CC13CCN(c1cccc(OCc4ccc(C5COC5)cc4F)n1)CC3)=N2.
What is the InChIKey of 2-[6-[6-[[2-fluoro-4-(oxetan-3-yl)phenyl]methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-3-[[(2R)-oxetan-2-yl]methyl]-4,5-dihydro-3H-1-benzazepine-7-carboxylic acid?
The InChIKey is MGNREARRJXCJSZ-STDXNEQLSA-N. The full InChI is InChI=1S/C37H40FN3O5/c38-31-18-23(28-20-44-21-28)4-7-27(31)22-46-34-3-1-2-33(40-34)41-13-11-37(12-14-41)19-30(37)35-25(17-29-10-15-45-29)6-5-24-16-26(36(42)43)8-9-32(24)39-35/h1-4,7-9,16,18,25,28-30H,5-6,10-15,17,19-22H2,(H,42,43)/t25?,29-,30?/m0/s1.
What are the key properties of 2-[6-[6-[[2-fluoro-4-(oxetan-3-yl)phenyl]methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-3-[[(2R)-oxetan-2-yl]methyl]-4,5-dihydro-3H-1-benzazepine-7-carboxylic acid?
2-[6-[6-[[2-fluoro-4-(oxetan-3-yl)phenyl]methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-3-[[(2R)-oxetan-2-yl]methyl]-4,5-dihydro-3H-1-benzazepine-7-carboxylic acid has a molecular weight of 625.74 g/mol, XLogP of 6.73, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[6-[[2-fluoro-4-(oxetan-3-yl)phenyl]methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-3-[[(2R)-oxetan-2-yl]methyl]-4,5-dihydro-3H-1-benzazepine-7-carboxylic acid is sourced from PubChem (CID 167273108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).