(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(3,3,7-trimethyl-4-oxo-6,7-dihydro-5H-1-benzazepin-5-yl)propanamide

C24H27F2N3O3 — CID 20604345

IUPAC(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(3,3,7-trimethyl-4-oxo-6,7-dihydro-5H-1-benzazepin-5-yl)propanamide
SMILESCC1C=CC2=C(C1)C(NC(=O)[C@H](C)NC(=O)Cc1cc(F)cc(F)c1)C(=O)C(C)(C)C=N2
InChIInChI=1S/C24H27F2N3O3/c1-13-5-6-19-18(7-13)21(22(31)24(3,4)12-27-19)29-23(32)14(2)28-20(30)10-15-8-16(25)11-17(26)9-15/h5-6,8-9,11-14,21H,7,10H2,1-4H3,(H,28,30)(H,29,32)/t13?,14-,21?/m0/s1
InChIKeySCTAHFBVDJWZIC-GJGORFQUSA-N
MW443.49 g/mol
LogP3.03
Rot. Bonds5

About (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(3,3,7-trimethyl-4-oxo-6,7-dihydro-5H-1-benzazepin-5-yl)propanamide

(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(3,3,7-trimethyl-4-oxo-6,7-dihydro-5H-1-benzazepin-5-yl)propanamide (PubChem CID 20604345) has the molecular formula C24H27F2N3O3 and a molecular weight of 443.49 g/mol. Its IUPAC name is (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(3,3,7-trimethyl-4-oxo-6,7-dihydro-5H-1-benzazepin-5-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(3,3,7-trimethyl-4-oxo-6,7-dihydro-5H-1-benzazepin-5-yl)propanamide
PubChem CID20604345
Molecular FormulaC24H27F2N3O3
Molecular Weight443.49 g/mol
Exact Mass443.20
IUPAC Name(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(3,3,7-trimethyl-4-oxo-6,7-dihydro-5H-1-benzazepin-5-yl)propanamide
SMILESCC1C=CC2=C(C1)C(NC(=O)[C@H](C)NC(=O)Cc1cc(F)cc(F)c1)C(=O)C(C)(C)C=N2
InChIInChI=1S/C24H27F2N3O3/c1-13-5-6-19-18(7-13)21(22(31)24(3,4)12-27-19)29-23(32)14(2)28-20(30)10-15-8-16(25)11-17(26)9-15/h5-6,8-9,11-14,21H,7,10H2,1-4H3,(H,28,30)(H,29,32)/t13?,14-,21?/m0/s1
InChIKeySCTAHFBVDJWZIC-GJGORFQUSA-N
XLogP3.03
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(3,3,7-trimethyl-4-oxo-6,7-dihydro-5H-1-benzazepin-5-yl)propanamide?
The IUPAC name of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(3,3,7-trimethyl-4-oxo-6,7-dihydro-5H-1-benzazepin-5-yl)propanamide (CID 20604345) is (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(3,3,7-trimethyl-4-oxo-6,7-dihydro-5H-1-benzazepin-5-yl)propanamide.
What is the SMILES notation for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(3,3,7-trimethyl-4-oxo-6,7-dihydro-5H-1-benzazepin-5-yl)propanamide?
The canonical SMILES for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(3,3,7-trimethyl-4-oxo-6,7-dihydro-5H-1-benzazepin-5-yl)propanamide is CC1C=CC2=C(C1)C(NC(=O)[C@H](C)NC(=O)Cc1cc(F)cc(F)c1)C(=O)C(C)(C)C=N2.
What is the InChIKey of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(3,3,7-trimethyl-4-oxo-6,7-dihydro-5H-1-benzazepin-5-yl)propanamide?
The InChIKey is SCTAHFBVDJWZIC-GJGORFQUSA-N. The full InChI is InChI=1S/C24H27F2N3O3/c1-13-5-6-19-18(7-13)21(22(31)24(3,4)12-27-19)29-23(32)14(2)28-20(30)10-15-8-16(25)11-17(26)9-15/h5-6,8-9,11-14,21H,7,10H2,1-4H3,(H,28,30)(H,29,32)/t13?,14-,21?/m0/s1.
What are the key properties of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(3,3,7-trimethyl-4-oxo-6,7-dihydro-5H-1-benzazepin-5-yl)propanamide?
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(3,3,7-trimethyl-4-oxo-6,7-dihydro-5H-1-benzazepin-5-yl)propanamide has a molecular weight of 443.49 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(3,3,7-trimethyl-4-oxo-6,7-dihydro-5H-1-benzazepin-5-yl)propanamide is sourced from PubChem (CID 20604345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).