(2S)-N-[(3S)-5-[(6-fluoro-1-methyl-2-oxoquinolin-4-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide

C24H25FN4O4 — CID 73055430

IUPAC(2S)-N-[(3S)-5-[(6-fluoro-1-methyl-2-oxoquinolin-4-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1COc2ccccc2N(Cc2cc(=O)n(C)c3ccc(F)cc23)C1=O
InChIInChI=1S/C24H25FN4O4/c1-14(26-2)23(31)27-18-13-33-21-7-5-4-6-20(21)29(24(18)32)12-15-10-22(30)28(3)19-9-8-16(25)11-17(15)19/h4-11,14,18,26H,12-13H2,1-3H3,(H,27,31)/t14-,18-/m0/s1
InChIKeyPMDXADUCFFKNBG-KSSFIOAISA-N
MW452.49 g/mol
LogP1.70
Rot. Bonds5

About (2S)-N-[(3S)-5-[(6-fluoro-1-methyl-2-oxoquinolin-4-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide

(2S)-N-[(3S)-5-[(6-fluoro-1-methyl-2-oxoquinolin-4-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 73055430) has the molecular formula C24H25FN4O4 and a molecular weight of 452.49 g/mol. Its IUPAC name is (2S)-N-[(3S)-5-[(6-fluoro-1-methyl-2-oxoquinolin-4-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-5-[(6-fluoro-1-methyl-2-oxoquinolin-4-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide
PubChem CID73055430
Molecular FormulaC24H25FN4O4
Molecular Weight452.49 g/mol
Exact Mass452.19
IUPAC Name(2S)-N-[(3S)-5-[(6-fluoro-1-methyl-2-oxoquinolin-4-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1COc2ccccc2N(Cc2cc(=O)n(C)c3ccc(F)cc23)C1=O
InChIInChI=1S/C24H25FN4O4/c1-14(26-2)23(31)27-18-13-33-21-7-5-4-6-20(21)29(24(18)32)12-15-10-22(30)28(3)19-9-8-16(25)11-17(15)19/h4-11,14,18,26H,12-13H2,1-3H3,(H,27,31)/t14-,18-/m0/s1
InChIKeyPMDXADUCFFKNBG-KSSFIOAISA-N
XLogP1.70
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-5-[(6-fluoro-1-methyl-2-oxoquinolin-4-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(3S)-5-[(6-fluoro-1-methyl-2-oxoquinolin-4-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide (CID 73055430) is (2S)-N-[(3S)-5-[(6-fluoro-1-methyl-2-oxoquinolin-4-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(3S)-5-[(6-fluoro-1-methyl-2-oxoquinolin-4-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(3S)-5-[(6-fluoro-1-methyl-2-oxoquinolin-4-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H]1COc2ccccc2N(Cc2cc(=O)n(C)c3ccc(F)cc23)C1=O.
What is the InChIKey of (2S)-N-[(3S)-5-[(6-fluoro-1-methyl-2-oxoquinolin-4-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide?
The InChIKey is PMDXADUCFFKNBG-KSSFIOAISA-N. The full InChI is InChI=1S/C24H25FN4O4/c1-14(26-2)23(31)27-18-13-33-21-7-5-4-6-20(21)29(24(18)32)12-15-10-22(30)28(3)19-9-8-16(25)11-17(15)19/h4-11,14,18,26H,12-13H2,1-3H3,(H,27,31)/t14-,18-/m0/s1.
What are the key properties of (2S)-N-[(3S)-5-[(6-fluoro-1-methyl-2-oxoquinolin-4-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide?
(2S)-N-[(3S)-5-[(6-fluoro-1-methyl-2-oxoquinolin-4-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 452.49 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-5-[(6-fluoro-1-methyl-2-oxoquinolin-4-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 73055430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).