(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(5-oxo-6,11-dihydrobenzo[b][1]benzazepin-6-yl)propanamide

C25H21F2N3O3 — CID 10138711

IUPAC(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(5-oxo-6,11-dihydrobenzo[b][1]benzazepin-6-yl)propanamide
SMILESC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1C(=O)c2ccccc2Nc2ccccc21
InChIInChI=1S/C25H21F2N3O3/c1-14(28-22(31)12-15-10-16(26)13-17(27)11-15)25(33)30-23-18-6-2-4-8-20(18)29-21-9-5-3-7-19(21)24(23)32/h2-11,13-14,23,29H,12H2,1H3,(H,28,31)(H,30,33)/t14-,23?/m0/s1
InChIKeyOXPMWTAWIGSKHH-JRQMZCAUSA-N
MW449.46 g/mol
LogP3.81
Rot. Bonds5

About (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(5-oxo-6,11-dihydrobenzo[b][1]benzazepin-6-yl)propanamide

(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(5-oxo-6,11-dihydrobenzo[b][1]benzazepin-6-yl)propanamide (PubChem CID 10138711) has the molecular formula C25H21F2N3O3 and a molecular weight of 449.46 g/mol. Its IUPAC name is (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(5-oxo-6,11-dihydrobenzo[b][1]benzazepin-6-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(5-oxo-6,11-dihydrobenzo[b][1]benzazepin-6-yl)propanamide
PubChem CID10138711
Molecular FormulaC25H21F2N3O3
Molecular Weight449.46 g/mol
Exact Mass449.16
IUPAC Name(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(5-oxo-6,11-dihydrobenzo[b][1]benzazepin-6-yl)propanamide
SMILESC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1C(=O)c2ccccc2Nc2ccccc21
InChIInChI=1S/C25H21F2N3O3/c1-14(28-22(31)12-15-10-16(26)13-17(27)11-15)25(33)30-23-18-6-2-4-8-20(18)29-21-9-5-3-7-19(21)24(23)32/h2-11,13-14,23,29H,12H2,1H3,(H,28,31)(H,30,33)/t14-,23?/m0/s1
InChIKeyOXPMWTAWIGSKHH-JRQMZCAUSA-N
XLogP3.81
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(2-oxo-3,4-dihydro-1H-naphthalen-1-yl)propanamide
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(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(2S,3R)-2-(3-ethylthiophen-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide
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CID 69211158
(2S)-N-[(2R,3R)-2-(3,4-dichlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(5-oxo-6,11-dihydrobenzo[b][1]benzazepin-6-yl)propanamide?
The IUPAC name of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(5-oxo-6,11-dihydrobenzo[b][1]benzazepin-6-yl)propanamide (CID 10138711) is (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(5-oxo-6,11-dihydrobenzo[b][1]benzazepin-6-yl)propanamide.
What is the SMILES notation for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(5-oxo-6,11-dihydrobenzo[b][1]benzazepin-6-yl)propanamide?
The canonical SMILES for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(5-oxo-6,11-dihydrobenzo[b][1]benzazepin-6-yl)propanamide is C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1C(=O)c2ccccc2Nc2ccccc21.
What is the InChIKey of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(5-oxo-6,11-dihydrobenzo[b][1]benzazepin-6-yl)propanamide?
The InChIKey is OXPMWTAWIGSKHH-JRQMZCAUSA-N. The full InChI is InChI=1S/C25H21F2N3O3/c1-14(28-22(31)12-15-10-16(26)13-17(27)11-15)25(33)30-23-18-6-2-4-8-20(18)29-21-9-5-3-7-19(21)24(23)32/h2-11,13-14,23,29H,12H2,1H3,(H,28,31)(H,30,33)/t14-,23?/m0/s1.
What are the key properties of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(5-oxo-6,11-dihydrobenzo[b][1]benzazepin-6-yl)propanamide?
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(5-oxo-6,11-dihydrobenzo[b][1]benzazepin-6-yl)propanamide has a molecular weight of 449.46 g/mol, XLogP of 3.81, 5 rotatable bonds, 3 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-(5-oxo-6,11-dihydrobenzo[b][1]benzazepin-6-yl)propanamide is sourced from PubChem (CID 10138711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).