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

C27H28F3N3O3 — CID 72948189

IUPAC(2S)-2-(methylamino)-N-[(3S)-2-oxo-1-[[2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(OCC(F)(F)F)ccc3ccccc23)C1=O
InChIInChI=1S/C27H28F3N3O3/c1-17(31-2)25(34)32-22-13-11-19-8-4-6-10-23(19)33(26(22)35)15-21-20-9-5-3-7-18(20)12-14-24(21)36-16-27(28,29)30/h3-10,12,14,17,22,31H,11,13,15-16H2,1-2H3,(H,32,34)/t17-,22-/m0/s1
InChIKeyHNXDGUDLWASATO-JTSKRJEESA-N
MW499.53 g/mol
LogP4.35
Rot. Bonds7

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

(2S)-2-(methylamino)-N-[(3S)-2-oxo-1-[[2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide (PubChem CID 72948189) has the molecular formula C27H28F3N3O3 and a molecular weight of 499.53 g/mol. Its IUPAC name is (2S)-2-(methylamino)-N-[(3S)-2-oxo-1-[[2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-(methylamino)-N-[(3S)-2-oxo-1-[[2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide
PubChem CID72948189
Molecular FormulaC27H28F3N3O3
Molecular Weight499.53 g/mol
Exact Mass499.21
IUPAC Name(2S)-2-(methylamino)-N-[(3S)-2-oxo-1-[[2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(OCC(F)(F)F)ccc3ccccc23)C1=O
InChIInChI=1S/C27H28F3N3O3/c1-17(31-2)25(34)32-22-13-11-19-8-4-6-10-23(19)33(26(22)35)15-21-20-9-5-3-7-18(20)12-14-24(21)36-16-27(28,29)30/h3-10,12,14,17,22,31H,11,13,15-16H2,1-2H3,(H,32,34)/t17-,22-/m0/s1
InChIKeyHNXDGUDLWASATO-JTSKRJEESA-N
XLogP4.35
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.53
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)-N-[(3S)-2-oxo-1-[[2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide?
The IUPAC name of (2S)-2-(methylamino)-N-[(3S)-2-oxo-1-[[2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide (CID 72948189) is (2S)-2-(methylamino)-N-[(3S)-2-oxo-1-[[2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide.
What is the SMILES notation for (2S)-2-(methylamino)-N-[(3S)-2-oxo-1-[[2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide?
The canonical SMILES for (2S)-2-(methylamino)-N-[(3S)-2-oxo-1-[[2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide is CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(OCC(F)(F)F)ccc3ccccc23)C1=O.
What is the InChIKey of (2S)-2-(methylamino)-N-[(3S)-2-oxo-1-[[2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide?
The InChIKey is HNXDGUDLWASATO-JTSKRJEESA-N. The full InChI is InChI=1S/C27H28F3N3O3/c1-17(31-2)25(34)32-22-13-11-19-8-4-6-10-23(19)33(26(22)35)15-21-20-9-5-3-7-18(20)12-14-24(21)36-16-27(28,29)30/h3-10,12,14,17,22,31H,11,13,15-16H2,1-2H3,(H,32,34)/t17-,22-/m0/s1.
What are the key properties of (2S)-2-(methylamino)-N-[(3S)-2-oxo-1-[[2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide?
(2S)-2-(methylamino)-N-[(3S)-2-oxo-1-[[2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide has a molecular weight of 499.53 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylamino)-N-[(3S)-2-oxo-1-[[2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide is sourced from PubChem (CID 72948189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).