1-benzyl-N-[(3S,4R)-1,4-dimethyl-2-oxo-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-4-fluoropyrazole-3-carboxamide

C21H20FN5O3 — CID 130314173

IUPAC1-benzyl-N-[(3S,4R)-1,4-dimethyl-2-oxo-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-4-fluoropyrazole-3-carboxamide
SMILESC[C@H]1Oc2ncccc2N(C)C(=O)[C@H]1NC(=O)c1nn(Cc2ccccc2)cc1F
InChIInChI=1S/C21H20FN5O3/c1-13-17(21(29)26(2)16-9-6-10-23-20(16)30-13)24-19(28)18-15(22)12-27(25-18)11-14-7-4-3-5-8-14/h3-10,12-13,17H,11H2,1-2H3,(H,24,28)/t13-,17+/m1/s1
InChIKeyGPSHAPXUFGKFDT-DYVFJYSZSA-N
MW409.42 g/mol
LogP2.01
Rot. Bonds4

About 1-benzyl-N-[(3S,4R)-1,4-dimethyl-2-oxo-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-4-fluoropyrazole-3-carboxamide

1-benzyl-N-[(3S,4R)-1,4-dimethyl-2-oxo-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-4-fluoropyrazole-3-carboxamide (PubChem CID 130314173) has the molecular formula C21H20FN5O3 and a molecular weight of 409.42 g/mol. Its IUPAC name is 1-benzyl-N-[(3S,4R)-1,4-dimethyl-2-oxo-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-4-fluoropyrazole-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(3S,4R)-1,4-dimethyl-2-oxo-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-4-fluoropyrazole-3-carboxamide
PubChem CID130314173
Molecular FormulaC21H20FN5O3
Molecular Weight409.42 g/mol
Exact Mass409.16
IUPAC Name1-benzyl-N-[(3S,4R)-1,4-dimethyl-2-oxo-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-4-fluoropyrazole-3-carboxamide
SMILESC[C@H]1Oc2ncccc2N(C)C(=O)[C@H]1NC(=O)c1nn(Cc2ccccc2)cc1F
InChIInChI=1S/C21H20FN5O3/c1-13-17(21(29)26(2)16-9-6-10-23-20(16)30-13)24-19(28)18-15(22)12-27(25-18)11-14-7-4-3-5-8-14/h3-10,12-13,17H,11H2,1-2H3,(H,24,28)/t13-,17+/m1/s1
InChIKeyGPSHAPXUFGKFDT-DYVFJYSZSA-N
XLogP2.01
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-benzyl-N-[(3S,4R)-1,4-dimethyl-2-oxo-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-4-fluoropyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(3S,4R)-1,4-dimethyl-2-oxo-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-4-fluoropyrazole-3-carboxamide?
The IUPAC name of 1-benzyl-N-[(3S,4R)-1,4-dimethyl-2-oxo-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-4-fluoropyrazole-3-carboxamide (CID 130314173) is 1-benzyl-N-[(3S,4R)-1,4-dimethyl-2-oxo-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-4-fluoropyrazole-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(3S,4R)-1,4-dimethyl-2-oxo-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-4-fluoropyrazole-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[(3S,4R)-1,4-dimethyl-2-oxo-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-4-fluoropyrazole-3-carboxamide is C[C@H]1Oc2ncccc2N(C)C(=O)[C@H]1NC(=O)c1nn(Cc2ccccc2)cc1F.
What is the InChIKey of 1-benzyl-N-[(3S,4R)-1,4-dimethyl-2-oxo-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-4-fluoropyrazole-3-carboxamide?
The InChIKey is GPSHAPXUFGKFDT-DYVFJYSZSA-N. The full InChI is InChI=1S/C21H20FN5O3/c1-13-17(21(29)26(2)16-9-6-10-23-20(16)30-13)24-19(28)18-15(22)12-27(25-18)11-14-7-4-3-5-8-14/h3-10,12-13,17H,11H2,1-2H3,(H,24,28)/t13-,17+/m1/s1.
What are the key properties of 1-benzyl-N-[(3S,4R)-1,4-dimethyl-2-oxo-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-4-fluoropyrazole-3-carboxamide?
1-benzyl-N-[(3S,4R)-1,4-dimethyl-2-oxo-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-4-fluoropyrazole-3-carboxamide has a molecular weight of 409.42 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(3S,4R)-1,4-dimethyl-2-oxo-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-4-fluoropyrazole-3-carboxamide is sourced from PubChem (CID 130314173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).