N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-fluoro-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxamide

C21H19F2N5O3 — CID 130299200

IUPACN-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-fluoro-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxamide
SMILESC[C@H]1Oc2cccnc2N(C)C(=O)[C@H]1NC(=O)c1nn(Cc2ccc(F)cc2)cc1F
InChIInChI=1S/C21H19F2N5O3/c1-12-17(21(30)27(2)19-16(31-12)4-3-9-24-19)25-20(29)18-15(23)11-28(26-18)10-13-5-7-14(22)8-6-13/h3-9,11-12,17H,10H2,1-2H3,(H,25,29)/t12-,17+/m1/s1
InChIKeySYEUIBJXMVFFDV-PXAZEXFGSA-N
MW427.41 g/mol
LogP2.15
Rot. Bonds4

About N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-fluoro-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxamide

N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-fluoro-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxamide (PubChem CID 130299200) has the molecular formula C21H19F2N5O3 and a molecular weight of 427.41 g/mol. Its IUPAC name is N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-fluoro-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-fluoro-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxamide
PubChem CID130299200
Molecular FormulaC21H19F2N5O3
Molecular Weight427.41 g/mol
Exact Mass427.15
IUPAC NameN-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-fluoro-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxamide
SMILESC[C@H]1Oc2cccnc2N(C)C(=O)[C@H]1NC(=O)c1nn(Cc2ccc(F)cc2)cc1F
InChIInChI=1S/C21H19F2N5O3/c1-12-17(21(30)27(2)19-16(31-12)4-3-9-24-19)25-20(29)18-15(23)11-28(26-18)10-13-5-7-14(22)8-6-13/h3-9,11-12,17H,10H2,1-2H3,(H,25,29)/t12-,17+/m1/s1
InChIKeySYEUIBJXMVFFDV-PXAZEXFGSA-N
XLogP2.15
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-fluoro-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxamide with MolForge

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Related Compounds

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5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide
CID 130299310
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1-[(3-cyanophenyl)methyl]-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-fluoropyrazole-3-carboxamide
CID 130298917
N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-(2-fluorophenoxy)pyridine-2-carboxamide
CID 130298918

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-fluoro-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-fluoro-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxamide (CID 130299200) is N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-fluoro-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-fluoro-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-fluoro-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxamide is C[C@H]1Oc2cccnc2N(C)C(=O)[C@H]1NC(=O)c1nn(Cc2ccc(F)cc2)cc1F.
What is the InChIKey of N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-fluoro-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxamide?
The InChIKey is SYEUIBJXMVFFDV-PXAZEXFGSA-N. The full InChI is InChI=1S/C21H19F2N5O3/c1-12-17(21(30)27(2)19-16(31-12)4-3-9-24-19)25-20(29)18-15(23)11-28(26-18)10-13-5-7-14(22)8-6-13/h3-9,11-12,17H,10H2,1-2H3,(H,25,29)/t12-,17+/m1/s1.
What are the key properties of N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-fluoro-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxamide?
N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-fluoro-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxamide has a molecular weight of 427.41 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-fluoro-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 130299200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).