(3S)-N-[2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide

C22H33N3O4 — CID 42435350

About (3S)-N-[2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide

(3S)-N-[2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide (PubChem CID 42435350) has the molecular formula C22H33N3O4 and a molecular weight of 403.52 g/mol. Its IUPAC name is (3S)-N-[2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
• PubChem CID: 42435350
• Molecular Formula: C22H33N3O4
• Molecular Weight: 403.52 g/mol
• Exact Mass: 403.25
• IUPAC Name: (3S)-N-[2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
• SMILES: CC[C@H]1CN(CCNC(=O)[C@H]2CC(=O)N(C(C)C)C2)Cc2cc(OC)ccc2O1
• InChI: InChI=1S/C22H33N3O4/c1-5-18-14-24(12-16-10-19(28-4)6-7-20(16)29-18)9-8-23-22(27)17-11-21(26)25(13-17)15(2)3/h6-7,10,15,17-18H,5,8-9,11-14H2,1-4H3,(H,23,27)/t17-,18-/m0/s1
• InChIKey: PFPIJPFVNRRVNI-ROUUACIJSA-N
• XLogP: 2.04
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.52
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?

The IUPAC name of (3S)-N-[2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide (CID 42435350) is (3S)-N-[2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-N-[2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide is CC[C@H]1CN(CCNC(=O)[C@H]2CC(=O)N(C(C)C)C2)Cc2cc(OC)ccc2O1.

What is the InChIKey of (3S)-N-[2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?

The InChIKey is PFPIJPFVNRRVNI-ROUUACIJSA-N. The full InChI is InChI=1S/C22H33N3O4/c1-5-18-14-24(12-16-10-19(28-4)6-7-20(16)29-18)9-8-23-22(27)17-11-21(26)25(13-17)15(2)3/h6-7,10,15,17-18H,5,8-9,11-14H2,1-4H3,(H,23,27)/t17-,18-/m0/s1.

What are the key properties of (3S)-N-[2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?

(3S)-N-[2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide has a molecular weight of 403.52 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 42435350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).