(2S,3R)-1-[6-[2-[[6-fluoro-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-methylpyrrolidine-3-carboxylic acid

C36H44FN3O5 — CID 146350920

IUPAC(2S,3R)-1-[6-[2-[[6-fluoro-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCOC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3cc(F)c4c(c3)CCN(C3CCOCC3)CC4)n2)CC[C@@]1(C)C(=O)O
InChIInChI=1S/C36H44FN3O5/c1-24-6-4-7-29(31-8-5-9-33(38-31)40-17-14-36(2,35(41)42)32(40)23-43-3)34(24)45-22-25-20-26-10-15-39(27-12-18-44-19-13-27)16-11-28(26)30(37)21-25/h4-9,20-21,27,32H,10-19,22-23H2,1-3H3,(H,41,42)/t32-,36-/m1/s1
InChIKeyXBQXVWAYSMLPKT-BNHMMOKISA-N
MW617.76 g/mol
LogP5.67
Rot. Bonds9

About (2S,3R)-1-[6-[2-[[6-fluoro-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-methylpyrrolidine-3-carboxylic acid

(2S,3R)-1-[6-[2-[[6-fluoro-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 146350920) has the molecular formula C36H44FN3O5 and a molecular weight of 617.76 g/mol. Its IUPAC name is (2S,3R)-1-[6-[2-[[6-fluoro-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-1-[6-[2-[[6-fluoro-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-methylpyrrolidine-3-carboxylic acid
PubChem CID146350920
Molecular FormulaC36H44FN3O5
Molecular Weight617.76 g/mol
Exact Mass617.33
IUPAC Name(2S,3R)-1-[6-[2-[[6-fluoro-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCOC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3cc(F)c4c(c3)CCN(C3CCOCC3)CC4)n2)CC[C@@]1(C)C(=O)O
InChIInChI=1S/C36H44FN3O5/c1-24-6-4-7-29(31-8-5-9-33(38-31)40-17-14-36(2,35(41)42)32(40)23-43-3)34(24)45-22-25-20-26-10-15-39(27-12-18-44-19-13-27)16-11-28(26)30(37)21-25/h4-9,20-21,27,32H,10-19,22-23H2,1-3H3,(H,41,42)/t32-,36-/m1/s1
InChIKeyXBQXVWAYSMLPKT-BNHMMOKISA-N
XLogP5.67
TPSA84.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.76
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S,3R)-1-[6-[2-[[6-fluoro-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-methylpyrrolidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[6-[2-[[6-fluoro-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3R)-1-[6-[2-[[6-fluoro-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-methylpyrrolidine-3-carboxylic acid (CID 146350920) is (2S,3R)-1-[6-[2-[[6-fluoro-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,3R)-1-[6-[2-[[6-fluoro-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3R)-1-[6-[2-[[6-fluoro-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-methylpyrrolidine-3-carboxylic acid is COC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3cc(F)c4c(c3)CCN(C3CCOCC3)CC4)n2)CC[C@@]1(C)C(=O)O.
What is the InChIKey of (2S,3R)-1-[6-[2-[[6-fluoro-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is XBQXVWAYSMLPKT-BNHMMOKISA-N. The full InChI is InChI=1S/C36H44FN3O5/c1-24-6-4-7-29(31-8-5-9-33(38-31)40-17-14-36(2,35(41)42)32(40)23-43-3)34(24)45-22-25-20-26-10-15-39(27-12-18-44-19-13-27)16-11-28(26)30(37)21-25/h4-9,20-21,27,32H,10-19,22-23H2,1-3H3,(H,41,42)/t32-,36-/m1/s1.
What are the key properties of (2S,3R)-1-[6-[2-[[6-fluoro-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-methylpyrrolidine-3-carboxylic acid?
(2S,3R)-1-[6-[2-[[6-fluoro-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 617.76 g/mol, XLogP of 5.67, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-[6-[2-[[6-fluoro-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 146350920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).