(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3R,6S,7R)-3,4-dimethyl-5-oxo-7-phenyl-1,4-oxazepan-6-yl]propanamide

C24H27F2N3O4 — CID 71160147

IUPAC(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3R,6S,7R)-3,4-dimethyl-5-oxo-7-phenyl-1,4-oxazepan-6-yl]propanamide
SMILESC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)[C@H](C)CO[C@@H]1c1ccccc1
InChIInChI=1S/C24H27F2N3O4/c1-14-13-33-22(17-7-5-4-6-8-17)21(24(32)29(14)3)28-23(31)15(2)27-20(30)11-16-9-18(25)12-19(26)10-16/h4-10,12,14-15,21-22H,11,13H2,1-3H3,(H,27,30)(H,28,31)/t14-,15+,21+,22-/m1/s1
InChIKeyRLOVBFZJTQJZBU-CMLPYJLWSA-N
MW459.49 g/mol
LogP2.12
Rot. Bonds6

About (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3R,6S,7R)-3,4-dimethyl-5-oxo-7-phenyl-1,4-oxazepan-6-yl]propanamide

(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3R,6S,7R)-3,4-dimethyl-5-oxo-7-phenyl-1,4-oxazepan-6-yl]propanamide (PubChem CID 71160147) has the molecular formula C24H27F2N3O4 and a molecular weight of 459.49 g/mol. Its IUPAC name is (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3R,6S,7R)-3,4-dimethyl-5-oxo-7-phenyl-1,4-oxazepan-6-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3R,6S,7R)-3,4-dimethyl-5-oxo-7-phenyl-1,4-oxazepan-6-yl]propanamide
PubChem CID71160147
Molecular FormulaC24H27F2N3O4
Molecular Weight459.49 g/mol
Exact Mass459.20
IUPAC Name(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3R,6S,7R)-3,4-dimethyl-5-oxo-7-phenyl-1,4-oxazepan-6-yl]propanamide
SMILESC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)[C@H](C)CO[C@@H]1c1ccccc1
InChIInChI=1S/C24H27F2N3O4/c1-14-13-33-22(17-7-5-4-6-8-17)21(24(32)29(14)3)28-23(31)15(2)27-20(30)11-16-9-18(25)12-19(26)10-16/h4-10,12,14-15,21-22H,11,13H2,1-3H3,(H,27,30)(H,28,31)/t14-,15+,21+,22-/m1/s1
InChIKeyRLOVBFZJTQJZBU-CMLPYJLWSA-N
XLogP2.12
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(5S,6S)-1-methyl-7-oxo-5-phenyl-5,6-dihydro-2H-azepin-6-yl]propanamide
CID 69211158
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(2S,5R,6S)-1-methyl-7-oxo-2,5-diphenyl-5,6-dihydro-2H-azepin-6-yl]propanamide
CID 69212964
(2S)-N-[(2R,3R,5aS,9aS)-5-(cyclopropylmethyl)-4-oxo-2-phenyl-2,3,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]oxazepin-3-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide
CID 58627730
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S,6R)-1-methyl-2-oxo-6-phenylazepan-3-yl]propanamide
CID 10026423
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3R,6S)-1-methyl-7-oxo-3-phenyl-3,6-dihydro-2H-azepin-6-yl]propanamide
CID 10411032
(2S)-N-[2-(3,5-difluorophenyl)acetyl]-2-[[(6S,7R)-4-methyl-5-oxo-7-phenyl-1,4-oxazepan-6-yl]amino]propanamide
CID 68604032
(2S)-N-[1,5-bis(3,3-dimethylbutyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide
CID 142643606
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide
CID 10295435
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)propanamide
CID 10202061
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(2-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 10293617
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(2-oxo-3,4-dihydro-1H-naphthalen-1-yl)propanamide
CID 10293508
N-(1-benzyl-2-oxoazepan-3-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide
CID 10225419

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3R,6S,7R)-3,4-dimethyl-5-oxo-7-phenyl-1,4-oxazepan-6-yl]propanamide?
The IUPAC name of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3R,6S,7R)-3,4-dimethyl-5-oxo-7-phenyl-1,4-oxazepan-6-yl]propanamide (CID 71160147) is (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3R,6S,7R)-3,4-dimethyl-5-oxo-7-phenyl-1,4-oxazepan-6-yl]propanamide.
What is the SMILES notation for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3R,6S,7R)-3,4-dimethyl-5-oxo-7-phenyl-1,4-oxazepan-6-yl]propanamide?
The canonical SMILES for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3R,6S,7R)-3,4-dimethyl-5-oxo-7-phenyl-1,4-oxazepan-6-yl]propanamide is C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)[C@H](C)CO[C@@H]1c1ccccc1.
What is the InChIKey of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3R,6S,7R)-3,4-dimethyl-5-oxo-7-phenyl-1,4-oxazepan-6-yl]propanamide?
The InChIKey is RLOVBFZJTQJZBU-CMLPYJLWSA-N. The full InChI is InChI=1S/C24H27F2N3O4/c1-14-13-33-22(17-7-5-4-6-8-17)21(24(32)29(14)3)28-23(31)15(2)27-20(30)11-16-9-18(25)12-19(26)10-16/h4-10,12,14-15,21-22H,11,13H2,1-3H3,(H,27,30)(H,28,31)/t14-,15+,21+,22-/m1/s1.
What are the key properties of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3R,6S,7R)-3,4-dimethyl-5-oxo-7-phenyl-1,4-oxazepan-6-yl]propanamide?
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3R,6S,7R)-3,4-dimethyl-5-oxo-7-phenyl-1,4-oxazepan-6-yl]propanamide has a molecular weight of 459.49 g/mol, XLogP of 2.12, 6 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-[(3R,6S,7R)-3,4-dimethyl-5-oxo-7-phenyl-1,4-oxazepan-6-yl]propanamide is sourced from PubChem (CID 71160147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).