5-cyano-1-[(4-fluorophenyl)methyl]-N-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide

C20H15FN6O3 — CID 161105514

IUPAC5-cyano-1-[(4-fluorophenyl)methyl]-N-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide
SMILESN#Cc1cc(C(=O)N[C@H]2COc3cccnc3NC2=O)nn1Cc1ccc(F)cc1
InChIInChI=1S/C20H15FN6O3/c21-13-5-3-12(4-6-13)10-27-14(9-22)8-15(26-27)19(28)24-16-11-30-17-2-1-7-23-18(17)25-20(16)29/h1-8,16H,10-11H2,(H,24,28)(H,23,25,29)/t16-/m0/s1
InChIKeyUIZNNETVHXCMFD-INIZCTEOSA-N
MW406.38 g/mol
LogP1.47
Rot. Bonds4

About 5-cyano-1-[(4-fluorophenyl)methyl]-N-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide

5-cyano-1-[(4-fluorophenyl)methyl]-N-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide (PubChem CID 161105514) has the molecular formula C20H15FN6O3 and a molecular weight of 406.38 g/mol. Its IUPAC name is 5-cyano-1-[(4-fluorophenyl)methyl]-N-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-cyano-1-[(4-fluorophenyl)methyl]-N-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide
PubChem CID161105514
Molecular FormulaC20H15FN6O3
Molecular Weight406.38 g/mol
Exact Mass406.12
IUPAC Name5-cyano-1-[(4-fluorophenyl)methyl]-N-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide
SMILESN#Cc1cc(C(=O)N[C@H]2COc3cccnc3NC2=O)nn1Cc1ccc(F)cc1
InChIInChI=1S/C20H15FN6O3/c21-13-5-3-12(4-6-13)10-27-14(9-22)8-15(26-27)19(28)24-16-11-30-17-2-1-7-23-18(17)25-20(16)29/h1-8,16H,10-11H2,(H,24,28)(H,23,25,29)/t16-/m0/s1
InChIKeyUIZNNETVHXCMFD-INIZCTEOSA-N
XLogP1.47
TPSA121.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-1-[(4-fluorophenyl)methyl]-N-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide?
The IUPAC name of 5-cyano-1-[(4-fluorophenyl)methyl]-N-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide (CID 161105514) is 5-cyano-1-[(4-fluorophenyl)methyl]-N-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 5-cyano-1-[(4-fluorophenyl)methyl]-N-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide?
The canonical SMILES for 5-cyano-1-[(4-fluorophenyl)methyl]-N-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide is N#Cc1cc(C(=O)N[C@H]2COc3cccnc3NC2=O)nn1Cc1ccc(F)cc1.
What is the InChIKey of 5-cyano-1-[(4-fluorophenyl)methyl]-N-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide?
The InChIKey is UIZNNETVHXCMFD-INIZCTEOSA-N. The full InChI is InChI=1S/C20H15FN6O3/c21-13-5-3-12(4-6-13)10-27-14(9-22)8-15(26-27)19(28)24-16-11-30-17-2-1-7-23-18(17)25-20(16)29/h1-8,16H,10-11H2,(H,24,28)(H,23,25,29)/t16-/m0/s1.
What are the key properties of 5-cyano-1-[(4-fluorophenyl)methyl]-N-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide?
5-cyano-1-[(4-fluorophenyl)methyl]-N-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide has a molecular weight of 406.38 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-1-[(4-fluorophenyl)methyl]-N-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 161105514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).