(2S)-N-[(3S)-1-[(5-fluoro-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide

C26H28FN3O3 — CID 72949816

IUPAC(2S)-N-[(3S)-1-[(5-fluoro-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(OC)ccc3c(F)cccc23)C1=O
InChIInChI=1S/C26H28FN3O3/c1-16(28-2)25(31)29-22-13-11-17-7-4-5-10-23(17)30(26(22)32)15-20-18-8-6-9-21(27)19(18)12-14-24(20)33-3/h4-10,12,14,16,22,28H,11,13,15H2,1-3H3,(H,29,31)/t16-,22-/m0/s1
InChIKeyYJDUJLOEHCISDL-AOMKIAJQSA-N
MW449.53 g/mol
LogP3.56
Rot. Bonds6

About (2S)-N-[(3S)-1-[(5-fluoro-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide

(2S)-N-[(3S)-1-[(5-fluoro-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 72949816) has the molecular formula C26H28FN3O3 and a molecular weight of 449.53 g/mol. Its IUPAC name is (2S)-N-[(3S)-1-[(5-fluoro-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-1-[(5-fluoro-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
PubChem CID72949816
Molecular FormulaC26H28FN3O3
Molecular Weight449.53 g/mol
Exact Mass449.21
IUPAC Name(2S)-N-[(3S)-1-[(5-fluoro-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(OC)ccc3c(F)cccc23)C1=O
InChIInChI=1S/C26H28FN3O3/c1-16(28-2)25(31)29-22-13-11-17-7-4-5-10-23(17)30(26(22)32)15-20-18-8-6-9-21(27)19(18)12-14-24(20)33-3/h4-10,12,14,16,22,28H,11,13,15H2,1-3H3,(H,29,31)/t16-,22-/m0/s1
InChIKeyYJDUJLOEHCISDL-AOMKIAJQSA-N
XLogP3.56
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[(3S)-1-[(5-fluoro-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-1-[(5-fluoro-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(3S)-1-[(5-fluoro-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide (CID 72949816) is (2S)-N-[(3S)-1-[(5-fluoro-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(3S)-1-[(5-fluoro-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(3S)-1-[(5-fluoro-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(OC)ccc3c(F)cccc23)C1=O.
What is the InChIKey of (2S)-N-[(3S)-1-[(5-fluoro-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide?
The InChIKey is YJDUJLOEHCISDL-AOMKIAJQSA-N. The full InChI is InChI=1S/C26H28FN3O3/c1-16(28-2)25(31)29-22-13-11-17-7-4-5-10-23(17)30(26(22)32)15-20-18-8-6-9-21(27)19(18)12-14-24(20)33-3/h4-10,12,14,16,22,28H,11,13,15H2,1-3H3,(H,29,31)/t16-,22-/m0/s1.
What are the key properties of (2S)-N-[(3S)-1-[(5-fluoro-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide?
(2S)-N-[(3S)-1-[(5-fluoro-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 449.53 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-1-[(5-fluoro-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 72949816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).