5,5-dimethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4,7-dihydro-1H-pyrano[4,3-d]pyrazole-3-carboxamide;7,7-dimethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4,5-dihydro-1H-pyrano[4,3-d]pyrazole-3-carboxamide

C38H44N8O8 — CID 162104103

About 5,5-dimethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4,7-dihydro-1H-pyrano[4,3-d]pyrazole-3-carboxamide;7,7-dimethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4,5-dihydro-1H-pyrano[4,3-d]pyrazole-3-carboxamide

5,5-dimethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4,7-dihydro-1H-pyrano[4,3-d]pyrazole-3-carboxamide;7,7-dimethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4,5-dihydro-1H-pyrano[4,3-d]pyrazole-3-carboxamide (PubChem CID 162104103) has the molecular formula C38H44N8O8 and a molecular weight of 740.82 g/mol. Its IUPAC name is 5,5-dimethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4,7-dihydro-1H-pyrano[4,3-d]pyrazole-3-carboxamide;7,7-dimethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4,5-dihydro-1H-pyrano[4,3-d]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5,5-dimethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4,7-dihydro-1H-pyrano[4,3-d]pyrazole-3-carboxamide;7,7-dimethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4,5-dihydro-1H-pyrano[4,3-d]pyrazole-3-carboxamide
• PubChem CID: 162104103
• Molecular Formula: C38H44N8O8
• Molecular Weight: 740.82 g/mol
• Exact Mass: 740.33
• IUPAC Name: 5,5-dimethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4,7-dihydro-1H-pyrano[4,3-d]pyrazole-3-carboxamide;7,7-dimethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4,5-dihydro-1H-pyrano[4,3-d]pyrazole-3-carboxamide
• SMILES: CN1C(=O)[C@@H](NC(=O)c2n[nH]c3c2CC(C)(C)OC3)COc2ccccc21.CN1C(=O)[C@@H](NC(=O)c2n[nH]c3c2CCOC3(C)C)COc2ccccc21
• InChI: InChI=1S/2C19H22N4O4/c1-19(2)8-11-12(10-27-19)21-22-16(11)17(24)20-13-9-26-15-7-5-4-6-14(15)23(3)18(13)25;1-19(2)16-11(8-9-27-19)15(21-22-16)17(24)20-12-10-26-14-7-5-4-6-13(14)23(3)18(12)25/h4-7,13H,8-10H2,1-3H3,(H,20,24)(H,21,22);4-7,12H,8-10H2,1-3H3,(H,20,24)(H,21,22)/t13-;12-/m00/s1
• InChIKey: ZFGVQMWRXLSAFE-IMECTCCJSA-N
• XLogP: 2.79
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	740.82
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4,7-dihydro-1H-pyrano[4,3-d]pyrazole-3-carboxamide;7,7-dimethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4,5-dihydro-1H-pyrano[4,3-d]pyrazole-3-carboxamide?

The IUPAC name of 5,5-dimethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4,7-dihydro-1H-pyrano[4,3-d]pyrazole-3-carboxamide;7,7-dimethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4,5-dihydro-1H-pyrano[4,3-d]pyrazole-3-carboxamide (CID 162104103) is 5,5-dimethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4,7-dihydro-1H-pyrano[4,3-d]pyrazole-3-carboxamide;7,7-dimethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4,5-dihydro-1H-pyrano[4,3-d]pyrazole-3-carboxamide.

What is the SMILES notation for 5,5-dimethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4,7-dihydro-1H-pyrano[4,3-d]pyrazole-3-carboxamide;7,7-dimethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4,5-dihydro-1H-pyrano[4,3-d]pyrazole-3-carboxamide?

The canonical SMILES for 5,5-dimethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4,7-dihydro-1H-pyrano[4,3-d]pyrazole-3-carboxamide;7,7-dimethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4,5-dihydro-1H-pyrano[4,3-d]pyrazole-3-carboxamide is CN1C(=O)[C@@H](NC(=O)c2n[nH]c3c2CC(C)(C)OC3)COc2ccccc21.CN1C(=O)[C@@H](NC(=O)c2n[nH]c3c2CCOC3(C)C)COc2ccccc21.

What is the InChIKey of 5,5-dimethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4,7-dihydro-1H-pyrano[4,3-d]pyrazole-3-carboxamide;7,7-dimethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4,5-dihydro-1H-pyrano[4,3-d]pyrazole-3-carboxamide?

The InChIKey is ZFGVQMWRXLSAFE-IMECTCCJSA-N. The full InChI is InChI=1S/2C19H22N4O4/c1-19(2)8-11-12(10-27-19)21-22-16(11)17(24)20-13-9-26-15-7-5-4-6-14(15)23(3)18(13)25;1-19(2)16-11(8-9-27-19)15(21-22-16)17(24)20-12-10-26-14-7-5-4-6-13(14)23(3)18(12)25/h4-7,13H,8-10H2,1-3H3,(H,20,24)(H,21,22);4-7,12H,8-10H2,1-3H3,(H,20,24)(H,21,22)/t13-;12-/m00/s1.

What are the key properties of 5,5-dimethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4,7-dihydro-1H-pyrano[4,3-d]pyrazole-3-carboxamide;7,7-dimethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4,5-dihydro-1H-pyrano[4,3-d]pyrazole-3-carboxamide?

5,5-dimethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4,7-dihydro-1H-pyrano[4,3-d]pyrazole-3-carboxamide;7,7-dimethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4,5-dihydro-1H-pyrano[4,3-d]pyrazole-3-carboxamide has a molecular weight of 740.82 g/mol, XLogP of 2.79, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5-dimethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4,7-dihydro-1H-pyrano[4,3-d]pyrazole-3-carboxamide;7,7-dimethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4,5-dihydro-1H-pyrano[4,3-d]pyrazole-3-carboxamide is sourced from PubChem (CID 162104103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).