(2S)-2-[[(3S,4R)-8-fluoro-2-oxo-4-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]propanamide

C19H20FN3O2 — CID 69362109

IUPAC(2S)-2-[[(3S,4R)-8-fluoro-2-oxo-4-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]propanamide
SMILESC[C@H](N[C@@H]1C(=O)Nc2cc(F)ccc2C[C@@H]1c1ccccc1)C(N)=O
InChIInChI=1S/C19H20FN3O2/c1-11(18(21)24)22-17-15(12-5-3-2-4-6-12)9-13-7-8-14(20)10-16(13)23-19(17)25/h2-8,10-11,15,17,22H,9H2,1H3,(H2,21,24)(H,23,25)/t11-,15+,17-/m0/s1
InChIKeyJVDUWEKTUCZZFM-CXMBCZLWSA-N
MW341.39 g/mol
LogP1.94
Rot. Bonds4

About (2S)-2-[[(3S,4R)-8-fluoro-2-oxo-4-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]propanamide

(2S)-2-[[(3S,4R)-8-fluoro-2-oxo-4-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]propanamide (PubChem CID 69362109) has the molecular formula C19H20FN3O2 and a molecular weight of 341.39 g/mol. Its IUPAC name is (2S)-2-[[(3S,4R)-8-fluoro-2-oxo-4-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]propanamide.

Molecular Properties

Compound Name(2S)-2-[[(3S,4R)-8-fluoro-2-oxo-4-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]propanamide
PubChem CID69362109
Molecular FormulaC19H20FN3O2
Molecular Weight341.39 g/mol
Exact Mass341.15
IUPAC Name(2S)-2-[[(3S,4R)-8-fluoro-2-oxo-4-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]propanamide
SMILESC[C@H](N[C@@H]1C(=O)Nc2cc(F)ccc2C[C@@H]1c1ccccc1)C(N)=O
InChIInChI=1S/C19H20FN3O2/c1-11(18(21)24)22-17-15(12-5-3-2-4-6-12)9-13-7-8-14(20)10-16(13)23-19(17)25/h2-8,10-11,15,17,22H,9H2,1H3,(H2,21,24)(H,23,25)/t11-,15+,17-/m0/s1
InChIKeyJVDUWEKTUCZZFM-CXMBCZLWSA-N
XLogP1.94
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S,4R)-8-fluoro-2-oxo-4-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]propanamide?
The IUPAC name of (2S)-2-[[(3S,4R)-8-fluoro-2-oxo-4-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]propanamide (CID 69362109) is (2S)-2-[[(3S,4R)-8-fluoro-2-oxo-4-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]propanamide.
What is the SMILES notation for (2S)-2-[[(3S,4R)-8-fluoro-2-oxo-4-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]propanamide?
The canonical SMILES for (2S)-2-[[(3S,4R)-8-fluoro-2-oxo-4-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]propanamide is C[C@H](N[C@@H]1C(=O)Nc2cc(F)ccc2C[C@@H]1c1ccccc1)C(N)=O.
What is the InChIKey of (2S)-2-[[(3S,4R)-8-fluoro-2-oxo-4-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]propanamide?
The InChIKey is JVDUWEKTUCZZFM-CXMBCZLWSA-N. The full InChI is InChI=1S/C19H20FN3O2/c1-11(18(21)24)22-17-15(12-5-3-2-4-6-12)9-13-7-8-14(20)10-16(13)23-19(17)25/h2-8,10-11,15,17,22H,9H2,1H3,(H2,21,24)(H,23,25)/t11-,15+,17-/m0/s1.
What are the key properties of (2S)-2-[[(3S,4R)-8-fluoro-2-oxo-4-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]propanamide?
(2S)-2-[[(3S,4R)-8-fluoro-2-oxo-4-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]propanamide has a molecular weight of 341.39 g/mol, XLogP of 1.94, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S,4R)-8-fluoro-2-oxo-4-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]propanamide is sourced from PubChem (CID 69362109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).