5-benzyl-N-[(3R)-7-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-pyrazole-3-carboxamide

C21H19ClN4O3 — CID 139444662

IUPAC5-benzyl-N-[(3R)-7-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-pyrazole-3-carboxamide
SMILESCN1C(=O)[C@H](NC(=O)c2cc(Cc3ccccc3)[nH]n2)COc2ccc(Cl)cc21
InChIInChI=1S/C21H19ClN4O3/c1-26-18-10-14(22)7-8-19(18)29-12-17(21(26)28)23-20(27)16-11-15(24-25-16)9-13-5-3-2-4-6-13/h2-8,10-11,17H,9,12H2,1H3,(H,23,27)(H,24,25)/t17-/m1/s1
InChIKeyDUAFBJUAECDNSQ-QGZVFWFLSA-N
MW410.86 g/mol
LogP2.81
Rot. Bonds4

About 5-benzyl-N-[(3R)-7-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-pyrazole-3-carboxamide

5-benzyl-N-[(3R)-7-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-pyrazole-3-carboxamide (PubChem CID 139444662) has the molecular formula C21H19ClN4O3 and a molecular weight of 410.86 g/mol. Its IUPAC name is 5-benzyl-N-[(3R)-7-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(3R)-7-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-pyrazole-3-carboxamide
PubChem CID139444662
Molecular FormulaC21H19ClN4O3
Molecular Weight410.86 g/mol
Exact Mass410.11
IUPAC Name5-benzyl-N-[(3R)-7-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-pyrazole-3-carboxamide
SMILESCN1C(=O)[C@H](NC(=O)c2cc(Cc3ccccc3)[nH]n2)COc2ccc(Cl)cc21
InChIInChI=1S/C21H19ClN4O3/c1-26-18-10-14(22)7-8-19(18)29-12-17(21(26)28)23-20(27)16-11-15(24-25-16)9-13-5-3-2-4-6-13/h2-8,10-11,17H,9,12H2,1H3,(H,23,27)(H,24,25)/t17-/m1/s1
InChIKeyDUAFBJUAECDNSQ-QGZVFWFLSA-N
XLogP2.81
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.86
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(3R)-7-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-[(3R)-7-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-pyrazole-3-carboxamide (CID 139444662) is 5-benzyl-N-[(3R)-7-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-[(3R)-7-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[(3R)-7-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-pyrazole-3-carboxamide is CN1C(=O)[C@H](NC(=O)c2cc(Cc3ccccc3)[nH]n2)COc2ccc(Cl)cc21.
What is the InChIKey of 5-benzyl-N-[(3R)-7-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-pyrazole-3-carboxamide?
The InChIKey is DUAFBJUAECDNSQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H19ClN4O3/c1-26-18-10-14(22)7-8-19(18)29-12-17(21(26)28)23-20(27)16-11-15(24-25-16)9-13-5-3-2-4-6-13/h2-8,10-11,17H,9,12H2,1H3,(H,23,27)(H,24,25)/t17-/m1/s1.
What are the key properties of 5-benzyl-N-[(3R)-7-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-pyrazole-3-carboxamide?
5-benzyl-N-[(3R)-7-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-pyrazole-3-carboxamide has a molecular weight of 410.86 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(3R)-7-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 139444662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).