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

C24H27F2N3O3 — CID 10225418

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

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

(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(3,3,7-trimethyl-6-oxo-5,7-dihydro-4H-1-benzazepin-5-yl)propanamide (PubChem CID 10225418) 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-6-oxo-5,7-dihydro-4H-1-benzazepin-5-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(3,3,7-trimethyl-6-oxo-5,7-dihydro-4H-1-benzazepin-5-yl)propanamide
PubChem CID10225418
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-6-oxo-5,7-dihydro-4H-1-benzazepin-5-yl)propanamide
SMILESCC1C=CC2=C(C1=O)C(NC(=O)[C@H](C)NC(=O)Cc1cc(F)cc(F)c1)CC(C)(C)C=N2
InChIInChI=1S/C24H27F2N3O3/c1-13-5-6-18-21(22(13)31)19(11-24(3,4)12-27-18)29-23(32)14(2)28-20(30)9-15-7-16(25)10-17(26)8-15/h5-8,10,12-14,19H,9,11H2,1-4H3,(H,28,30)(H,29,32)/t13?,14-,19?/m0/s1
InChIKeyLTPBTIMTYDWWSH-BIWSTMPVSA-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

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

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Related Compounds

N-(2-{4,4-dimethyl-2-[(2-methylpropyl)amino]-6-oxocyclohex-1-en-1-yl}-1,1,1,3,3,3-hexafluoropropan-2-yl)-2-phenylacetamide
CID 16763923
N-(4-amino-2,2-difluoro-6-methyl-3-oxoheptyl)-2-[(2-phenylacetyl)amino]propanamide
CID 14720009
5-{N'-(3,5-Difluorophenylacetyl)-L-alaninyl}amino-3,3,7-trimethyl-5,7-dihydro-6H-benz[b]azepin-4-one
CID 20604345
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(3-oxo-2,5,6,7,8,9-hexahydrobenzo[7]annulen-4-yl)propanamide
CID 22986955
N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyridin-3-yl]-2-phenylacetamide
CID 53662293
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-(2-methylpropyl)-3-oxoazepin-4-yl]propanamide
CID 70085959
(2S)-2-[[2-(2,6-difluorophenyl)acetyl]amino]-N-(2-methyl-3-oxo-2,4-dihydroazepin-4-yl)propanamide
CID 70088563
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(3-oxo-2,5,6,7,8,9-hexahydrobenzo[7]annulen-5-yl)propanamide
CID 70088739
(2R)-N-(4-amino-2,2-difluoro-6-methyl-3-oxoheptyl)-2-[(2-phenylacetyl)amino]propanamide
CID 70365095
(2R)-2-amino-4-(3,5-difluorophenyl)-2-methyl-3-oxo-N-[(3S,6S)-7-oxo-3-phenyl-1,2,3,6-tetrahydroazepin-6-yl]butanamide
CID 87917906
(2R)-2-amino-4-(3,5-difluorophenyl)-2-methyl-N-[(3S,6S)-1-methyl-7-oxo-3-phenyl-3,6-dihydro-2H-azepin-6-yl]-3-oxobutanamide
CID 87917926
3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4a,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine-1-carboxamide
CID 90932657

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(3,3,7-trimethyl-6-oxo-5,7-dihydro-4H-1-benzazepin-5-yl)propanamide?
The IUPAC name of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(3,3,7-trimethyl-6-oxo-5,7-dihydro-4H-1-benzazepin-5-yl)propanamide (CID 10225418) is (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(3,3,7-trimethyl-6-oxo-5,7-dihydro-4H-1-benzazepin-5-yl)propanamide.
What is the SMILES notation for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(3,3,7-trimethyl-6-oxo-5,7-dihydro-4H-1-benzazepin-5-yl)propanamide?
The canonical SMILES for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(3,3,7-trimethyl-6-oxo-5,7-dihydro-4H-1-benzazepin-5-yl)propanamide is CC1C=CC2=C(C1=O)C(NC(=O)[C@H](C)NC(=O)Cc1cc(F)cc(F)c1)CC(C)(C)C=N2.
What is the InChIKey of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(3,3,7-trimethyl-6-oxo-5,7-dihydro-4H-1-benzazepin-5-yl)propanamide?
The InChIKey is LTPBTIMTYDWWSH-BIWSTMPVSA-N. The full InChI is InChI=1S/C24H27F2N3O3/c1-13-5-6-18-21(22(13)31)19(11-24(3,4)12-27-18)29-23(32)14(2)28-20(30)9-15-7-16(25)10-17(26)8-15/h5-8,10,12-14,19H,9,11H2,1-4H3,(H,28,30)(H,29,32)/t13?,14-,19?/m0/s1.
What are the key properties of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(3,3,7-trimethyl-6-oxo-5,7-dihydro-4H-1-benzazepin-5-yl)propanamide?
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(3,3,7-trimethyl-6-oxo-5,7-dihydro-4H-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-6-oxo-5,7-dihydro-4H-1-benzazepin-5-yl)propanamide is sourced from PubChem (CID 10225418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).