(2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]-N-(9-fluoro-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-3-methylbutanamide

C28H28F3N3O3 — CID 10217928

IUPAC(2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]-N-(9-fluoro-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-3-methylbutanamide
SMILESCC1C(=O)N(NC(=O)[C@@H](NC[C@@H](O)c2cc(F)cc(F)c2)C(C)C)c2ccccc2-c2ccc(F)cc21
InChIInChI=1S/C28H28F3N3O3/c1-15(2)26(32-14-25(35)17-10-19(30)12-20(31)11-17)27(36)33-34-24-7-5-4-6-22(24)21-9-8-18(29)13-23(21)16(3)28(34)37/h4-13,15-16,25-26,32,35H,14H2,1-3H3,(H,33,36)/t16?,25-,26+/m1/s1
InChIKeyRRZBTOVWDNJBFL-FEFOJYNMSA-N
MW511.54 g/mol
LogP4.60
Rot. Bonds7

About (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]-N-(9-fluoro-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-3-methylbutanamide

(2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]-N-(9-fluoro-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-3-methylbutanamide (PubChem CID 10217928) has the molecular formula C28H28F3N3O3 and a molecular weight of 511.54 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]-N-(9-fluoro-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]-N-(9-fluoro-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-3-methylbutanamide
PubChem CID10217928
Molecular FormulaC28H28F3N3O3
Molecular Weight511.54 g/mol
Exact Mass511.21
IUPAC Name(2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]-N-(9-fluoro-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-3-methylbutanamide
SMILESCC1C(=O)N(NC(=O)[C@@H](NC[C@@H](O)c2cc(F)cc(F)c2)C(C)C)c2ccccc2-c2ccc(F)cc21
InChIInChI=1S/C28H28F3N3O3/c1-15(2)26(32-14-25(35)17-10-19(30)12-20(31)11-17)27(36)33-34-24-7-5-4-6-22(24)21-9-8-18(29)13-23(21)16(3)28(34)37/h4-13,15-16,25-26,32,35H,14H2,1-3H3,(H,33,36)/t16?,25-,26+/m1/s1
InChIKeyRRZBTOVWDNJBFL-FEFOJYNMSA-N
XLogP4.60
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.54
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]-N-(9-fluoro-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-3-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]-N-(9-fluoro-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-3-methylbutanamide?
The IUPAC name of (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]-N-(9-fluoro-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-3-methylbutanamide (CID 10217928) is (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]-N-(9-fluoro-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]-N-(9-fluoro-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-3-methylbutanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]-N-(9-fluoro-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-3-methylbutanamide is CC1C(=O)N(NC(=O)[C@@H](NC[C@@H](O)c2cc(F)cc(F)c2)C(C)C)c2ccccc2-c2ccc(F)cc21.
What is the InChIKey of (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]-N-(9-fluoro-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-3-methylbutanamide?
The InChIKey is RRZBTOVWDNJBFL-FEFOJYNMSA-N. The full InChI is InChI=1S/C28H28F3N3O3/c1-15(2)26(32-14-25(35)17-10-19(30)12-20(31)11-17)27(36)33-34-24-7-5-4-6-22(24)21-9-8-18(29)13-23(21)16(3)28(34)37/h4-13,15-16,25-26,32,35H,14H2,1-3H3,(H,33,36)/t16?,25-,26+/m1/s1.
What are the key properties of (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]-N-(9-fluoro-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-3-methylbutanamide?
(2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]-N-(9-fluoro-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-3-methylbutanamide has a molecular weight of 511.54 g/mol, XLogP of 4.60, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]-N-(9-fluoro-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-3-methylbutanamide is sourced from PubChem (CID 10217928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).