7,7-dimethyl-N-[(3S)-5-methyl-4-oxo-2,3,5a,6-tetrahydro-1,5-benzoxazepin-3-yl]-4,5-dihydro-1H-pyrano[4,3-d]pyrazole-3-carboxamide

C19H24N4O4 — CID 155480188

IUPAC7,7-dimethyl-N-[(3S)-5-methyl-4-oxo-2,3,5a,6-tetrahydro-1,5-benzoxazepin-3-yl]-4,5-dihydro-1H-pyrano[4,3-d]pyrazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2n[nH]c3c2CCOC3(C)C)COC2=CC=CCC21
InChIInChI=1S/C19H24N4O4/c1-19(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/h4-5,7,12-13H,6,8-10H2,1-3H3,(H,20,24)(H,21,22)/t12-,13?/m0/s1
InChIKeyIRKJNCDIUREDIG-UEWDXFNNSA-N
MW372.43 g/mol
LogP1.02
Rot. Bonds2

About 7,7-dimethyl-N-[(3S)-5-methyl-4-oxo-2,3,5a,6-tetrahydro-1,5-benzoxazepin-3-yl]-4,5-dihydro-1H-pyrano[4,3-d]pyrazole-3-carboxamide

7,7-dimethyl-N-[(3S)-5-methyl-4-oxo-2,3,5a,6-tetrahydro-1,5-benzoxazepin-3-yl]-4,5-dihydro-1H-pyrano[4,3-d]pyrazole-3-carboxamide (PubChem CID 155480188) has the molecular formula C19H24N4O4 and a molecular weight of 372.43 g/mol. Its IUPAC name is 7,7-dimethyl-N-[(3S)-5-methyl-4-oxo-2,3,5a,6-tetrahydro-1,5-benzoxazepin-3-yl]-4,5-dihydro-1H-pyrano[4,3-d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name7,7-dimethyl-N-[(3S)-5-methyl-4-oxo-2,3,5a,6-tetrahydro-1,5-benzoxazepin-3-yl]-4,5-dihydro-1H-pyrano[4,3-d]pyrazole-3-carboxamide
PubChem CID155480188
Molecular FormulaC19H24N4O4
Molecular Weight372.43 g/mol
Exact Mass372.18
IUPAC Name7,7-dimethyl-N-[(3S)-5-methyl-4-oxo-2,3,5a,6-tetrahydro-1,5-benzoxazepin-3-yl]-4,5-dihydro-1H-pyrano[4,3-d]pyrazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2n[nH]c3c2CCOC3(C)C)COC2=CC=CCC21
InChIInChI=1S/C19H24N4O4/c1-19(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/h4-5,7,12-13H,6,8-10H2,1-3H3,(H,20,24)(H,21,22)/t12-,13?/m0/s1
InChIKeyIRKJNCDIUREDIG-UEWDXFNNSA-N
XLogP1.02
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7,7-dimethyl-N-[(3S)-5-methyl-4-oxo-2,3,5a,6-tetrahydro-1,5-benzoxazepin-3-yl]-4,5-dihydro-1H-pyrano[4,3-d]pyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-N-[(3S)-5-methyl-4-oxo-2,3,5a,6-tetrahydro-1,5-benzoxazepin-3-yl]-4,5-dihydro-1H-pyrano[4,3-d]pyrazole-3-carboxamide?
The IUPAC name of 7,7-dimethyl-N-[(3S)-5-methyl-4-oxo-2,3,5a,6-tetrahydro-1,5-benzoxazepin-3-yl]-4,5-dihydro-1H-pyrano[4,3-d]pyrazole-3-carboxamide (CID 155480188) is 7,7-dimethyl-N-[(3S)-5-methyl-4-oxo-2,3,5a,6-tetrahydro-1,5-benzoxazepin-3-yl]-4,5-dihydro-1H-pyrano[4,3-d]pyrazole-3-carboxamide.
What is the SMILES notation for 7,7-dimethyl-N-[(3S)-5-methyl-4-oxo-2,3,5a,6-tetrahydro-1,5-benzoxazepin-3-yl]-4,5-dihydro-1H-pyrano[4,3-d]pyrazole-3-carboxamide?
The canonical SMILES for 7,7-dimethyl-N-[(3S)-5-methyl-4-oxo-2,3,5a,6-tetrahydro-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]c3c2CCOC3(C)C)COC2=CC=CCC21.
What is the InChIKey of 7,7-dimethyl-N-[(3S)-5-methyl-4-oxo-2,3,5a,6-tetrahydro-1,5-benzoxazepin-3-yl]-4,5-dihydro-1H-pyrano[4,3-d]pyrazole-3-carboxamide?
The InChIKey is IRKJNCDIUREDIG-UEWDXFNNSA-N. The full InChI is InChI=1S/C19H24N4O4/c1-19(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/h4-5,7,12-13H,6,8-10H2,1-3H3,(H,20,24)(H,21,22)/t12-,13?/m0/s1.
What are the key properties of 7,7-dimethyl-N-[(3S)-5-methyl-4-oxo-2,3,5a,6-tetrahydro-1,5-benzoxazepin-3-yl]-4,5-dihydro-1H-pyrano[4,3-d]pyrazole-3-carboxamide?
7,7-dimethyl-N-[(3S)-5-methyl-4-oxo-2,3,5a,6-tetrahydro-1,5-benzoxazepin-3-yl]-4,5-dihydro-1H-pyrano[4,3-d]pyrazole-3-carboxamide has a molecular weight of 372.43 g/mol, XLogP of 1.02, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-N-[(3S)-5-methyl-4-oxo-2,3,5a,6-tetrahydro-1,5-benzoxazepin-3-yl]-4,5-dihydro-1H-pyrano[4,3-d]pyrazole-3-carboxamide is sourced from PubChem (CID 155480188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).