(2S)-3-[[(7S)-5-(cyclopropylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-2-fluoro-2-methyl-3-oxopropanoic acid

C22H21FN2O4 — CID 69043616

IUPAC(2S)-3-[[(7S)-5-(cyclopropylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-2-fluoro-2-methyl-3-oxopropanoic acid
SMILESC[C@@](F)(C(=O)O)C(=O)N[C@@H]1C(=O)N(CC2CC2)c2ccccc2-c2ccccc21
InChIInChI=1S/C22H21FN2O4/c1-22(23,21(28)29)20(27)24-18-16-8-3-2-6-14(16)15-7-4-5-9-17(15)25(19(18)26)12-13-10-11-13/h2-9,13,18H,10-12H2,1H3,(H,24,27)(H,28,29)/t18-,22-/m0/s1
InChIKeyQYDIDSWWEIQTFY-AVRDEDQJSA-N
MW396.42 g/mol
LogP3.08
Rot. Bonds5

About (2S)-3-[[(7S)-5-(cyclopropylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-2-fluoro-2-methyl-3-oxopropanoic acid

(2S)-3-[[(7S)-5-(cyclopropylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-2-fluoro-2-methyl-3-oxopropanoic acid (PubChem CID 69043616) has the molecular formula C22H21FN2O4 and a molecular weight of 396.42 g/mol. Its IUPAC name is (2S)-3-[[(7S)-5-(cyclopropylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-2-fluoro-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name(2S)-3-[[(7S)-5-(cyclopropylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-2-fluoro-2-methyl-3-oxopropanoic acid
PubChem CID69043616
Molecular FormulaC22H21FN2O4
Molecular Weight396.42 g/mol
Exact Mass396.15
IUPAC Name(2S)-3-[[(7S)-5-(cyclopropylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-2-fluoro-2-methyl-3-oxopropanoic acid
SMILESC[C@@](F)(C(=O)O)C(=O)N[C@@H]1C(=O)N(CC2CC2)c2ccccc2-c2ccccc21
InChIInChI=1S/C22H21FN2O4/c1-22(23,21(28)29)20(27)24-18-16-8-3-2-6-14(16)15-7-4-5-9-17(15)25(19(18)26)12-13-10-11-13/h2-9,13,18H,10-12H2,1H3,(H,24,27)(H,28,29)/t18-,22-/m0/s1
InChIKeyQYDIDSWWEIQTFY-AVRDEDQJSA-N
XLogP3.08
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-N-[(7S)-6-oxo-5-(2,2,2-trifluoroethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
CID 87667632
(2R)-2-fluoro-2-methyl-N-[(7S)-6-oxo-5-(2-phenylmethoxyethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(3,3,4,4,4-pentafluorobutyl)propanediamide
CID 58972516
2-fluoro-2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)propanediamide
CID 21072488
methyl 2-[(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-7H-benzo[d][1]benzazepin-5-yl]acetate
CID 58972533
(2S,3R)-N'-[5-(cyclobutylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide
CID 69056289
2,2-dimethyl-N-[(7S)-6-oxo-5-(2-propan-2-yloxyethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
CID 58972519
(2R,3S)-N-(5-benzyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-2-(cyclopropylmethyl)-3-hydroxyheptanamide
CID 154430918
(2S)-2-hydroxy-N-[(7S)-6-oxo-5-(2-phenylmethoxyethyl)-7H-benzo[d][1]benzazepin-7-yl]propanamide
CID 58972488
2-ethoxy-N-[(7S)-5-(2-hydroxyethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
CID 24876784
N-[(2S)-1-[[1-(cyclopropylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-4,4,4-trifluorobutanamide
CID 22984177
[(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-(cyclopropylmethyl)carbamate
CID 11774156
2-ethoxy-N-[(7S)-6-oxo-5-(2-phenylmethoxyethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
CID 58972527

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[(7S)-5-(cyclopropylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-2-fluoro-2-methyl-3-oxopropanoic acid?
The IUPAC name of (2S)-3-[[(7S)-5-(cyclopropylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-2-fluoro-2-methyl-3-oxopropanoic acid (CID 69043616) is (2S)-3-[[(7S)-5-(cyclopropylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-2-fluoro-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for (2S)-3-[[(7S)-5-(cyclopropylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-2-fluoro-2-methyl-3-oxopropanoic acid?
The canonical SMILES for (2S)-3-[[(7S)-5-(cyclopropylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-2-fluoro-2-methyl-3-oxopropanoic acid is C[C@@](F)(C(=O)O)C(=O)N[C@@H]1C(=O)N(CC2CC2)c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-3-[[(7S)-5-(cyclopropylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-2-fluoro-2-methyl-3-oxopropanoic acid?
The InChIKey is QYDIDSWWEIQTFY-AVRDEDQJSA-N. The full InChI is InChI=1S/C22H21FN2O4/c1-22(23,21(28)29)20(27)24-18-16-8-3-2-6-14(16)15-7-4-5-9-17(15)25(19(18)26)12-13-10-11-13/h2-9,13,18H,10-12H2,1H3,(H,24,27)(H,28,29)/t18-,22-/m0/s1.
What are the key properties of (2S)-3-[[(7S)-5-(cyclopropylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-2-fluoro-2-methyl-3-oxopropanoic acid?
(2S)-3-[[(7S)-5-(cyclopropylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-2-fluoro-2-methyl-3-oxopropanoic acid has a molecular weight of 396.42 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[(7S)-5-(cyclopropylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-2-fluoro-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 69043616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).