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

C21H25N3O4 — CID 90060664

IUPAC(2S)-N-[(3S)-5-[(2-methoxyphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1COc2ccccc2N(Cc2ccccc2OC)C1=O
InChIInChI=1S/C21H25N3O4/c1-14(22-2)20(25)23-16-13-28-19-11-7-5-9-17(19)24(21(16)26)12-15-8-4-6-10-18(15)27-3/h4-11,14,16,22H,12-13H2,1-3H3,(H,23,25)/t14-,16-/m0/s1
InChIKeyPNPPXVPIZWKSJN-HOCLYGCPSA-N
MW383.45 g/mol
LogP1.71
Rot. Bonds6

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

(2S)-N-[(3S)-5-[(2-methoxyphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 90060664) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is (2S)-N-[(3S)-5-[(2-methoxyphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-5-[(2-methoxyphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide
PubChem CID90060664
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name(2S)-N-[(3S)-5-[(2-methoxyphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1COc2ccccc2N(Cc2ccccc2OC)C1=O
InChIInChI=1S/C21H25N3O4/c1-14(22-2)20(25)23-16-13-28-19-11-7-5-9-17(19)24(21(16)26)12-15-8-4-6-10-18(15)27-3/h4-11,14,16,22H,12-13H2,1-3H3,(H,23,25)/t14-,16-/m0/s1
InChIKeyPNPPXVPIZWKSJN-HOCLYGCPSA-N
XLogP1.71
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-5-[(2-methoxyphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(3S)-5-[(2-methoxyphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide (CID 90060664) is (2S)-N-[(3S)-5-[(2-methoxyphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(3S)-5-[(2-methoxyphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(3S)-5-[(2-methoxyphenyl)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(Cc2ccccc2OC)C1=O.
What is the InChIKey of (2S)-N-[(3S)-5-[(2-methoxyphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide?
The InChIKey is PNPPXVPIZWKSJN-HOCLYGCPSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-14(22-2)20(25)23-16-13-28-19-11-7-5-9-17(19)24(21(16)26)12-15-8-4-6-10-18(15)27-3/h4-11,14,16,22H,12-13H2,1-3H3,(H,23,25)/t14-,16-/m0/s1.
What are the key properties of (2S)-N-[(3S)-5-[(2-methoxyphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide?
(2S)-N-[(3S)-5-[(2-methoxyphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 383.45 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-5-[(2-methoxyphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 90060664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).