(2S)-2-amino-N-(9-fluoro-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide

C18H18FN3O2 — CID 11580685

IUPAC(2S)-2-amino-N-(9-fluoro-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide
SMILESCC1C(=O)N(NC(=O)[C@H](C)N)c2ccccc2-c2ccc(F)cc21
InChIInChI=1S/C18H18FN3O2/c1-10-15-9-12(19)7-8-13(15)14-5-3-4-6-16(14)22(18(10)24)21-17(23)11(2)20/h3-11H,20H2,1-2H3,(H,21,23)/t10?,11-/m0/s1
InChIKeyIHSQXRNELVRPJM-DTIOYNMSSA-N
MW327.36 g/mol
LogP2.32
Rot. Bonds2

About (2S)-2-amino-N-(9-fluoro-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide

(2S)-2-amino-N-(9-fluoro-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide (PubChem CID 11580685) has the molecular formula C18H18FN3O2 and a molecular weight of 327.36 g/mol. Its IUPAC name is (2S)-2-amino-N-(9-fluoro-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(9-fluoro-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide
PubChem CID11580685
Molecular FormulaC18H18FN3O2
Molecular Weight327.36 g/mol
Exact Mass327.14
IUPAC Name(2S)-2-amino-N-(9-fluoro-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide
SMILESCC1C(=O)N(NC(=O)[C@H](C)N)c2ccccc2-c2ccc(F)cc21
InChIInChI=1S/C18H18FN3O2/c1-10-15-9-12(19)7-8-13(15)14-5-3-4-6-16(14)22(18(10)24)21-17(23)11(2)20/h3-11H,20H2,1-2H3,(H,21,23)/t10?,11-/m0/s1
InChIKeyIHSQXRNELVRPJM-DTIOYNMSSA-N
XLogP2.32
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(9-fluoro-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide?
The IUPAC name of (2S)-2-amino-N-(9-fluoro-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide (CID 11580685) is (2S)-2-amino-N-(9-fluoro-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-(9-fluoro-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide?
The canonical SMILES for (2S)-2-amino-N-(9-fluoro-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide is CC1C(=O)N(NC(=O)[C@H](C)N)c2ccccc2-c2ccc(F)cc21.
What is the InChIKey of (2S)-2-amino-N-(9-fluoro-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide?
The InChIKey is IHSQXRNELVRPJM-DTIOYNMSSA-N. The full InChI is InChI=1S/C18H18FN3O2/c1-10-15-9-12(19)7-8-13(15)14-5-3-4-6-16(14)22(18(10)24)21-17(23)11(2)20/h3-11H,20H2,1-2H3,(H,21,23)/t10?,11-/m0/s1.
What are the key properties of (2S)-2-amino-N-(9-fluoro-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide?
(2S)-2-amino-N-(9-fluoro-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide has a molecular weight of 327.36 g/mol, XLogP of 2.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(9-fluoro-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide is sourced from PubChem (CID 11580685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).