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

C22H19FN6O3 — CID 130298917

IUPAC1-[(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
SMILESC[C@H]1Oc2cccnc2N(C)C(=O)[C@H]1NC(=O)c1nn(Cc2cccc(C#N)c2)cc1F
InChIInChI=1S/C22H19FN6O3/c1-13-18(22(31)28(2)20-17(32-13)7-4-8-25-20)26-21(30)19-16(23)12-29(27-19)11-15-6-3-5-14(9-15)10-24/h3-9,12-13,18H,11H2,1-2H3,(H,26,30)/t13-,18+/m1/s1
InChIKeyRQMZNTKYKTZBKH-ACJLOTCBSA-N
MW434.43 g/mol
LogP1.88
Rot. Bonds4

About 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

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 (PubChem CID 130298917) has the molecular formula C22H19FN6O3 and a molecular weight of 434.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID130298917
Molecular FormulaC22H19FN6O3
Molecular Weight434.43 g/mol
Exact Mass434.15
IUPAC Name1-[(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
SMILESC[C@H]1Oc2cccnc2N(C)C(=O)[C@H]1NC(=O)c1nn(Cc2cccc(C#N)c2)cc1F
InChIInChI=1S/C22H19FN6O3/c1-13-18(22(31)28(2)20-17(32-13)7-4-8-25-20)26-21(30)19-16(23)12-29(27-19)11-15-6-3-5-14(9-15)10-24/h3-9,12-13,18H,11H2,1-2H3,(H,26,30)/t13-,18+/m1/s1
InChIKeyRQMZNTKYKTZBKH-ACJLOTCBSA-N
XLogP1.88
TPSA113.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.43
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(17R)-20-amino-14-fluoro-5,9,17-trimethyl-10-oxo-18-oxa-5,6,9,21-tetrazatetracyclo[17.3.1.03,7.011,16]tricosa-1(23),3,6,11(16),12,14,19,21-octaene-4-carbonitrile
CID 155511865
5-(2-fluorophenoxy)-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyridazine-3-carboxamide
CID 130298919
4-fluoro-1-[(4-fluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide
CID 130299001
1-benzyl-5-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide
CID 130299023
4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-(pyrimidin-2-ylmethyl)pyrazole-3-carboxamide
CID 130299071
1-[(2-cyanophenyl)methyl]-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide
CID 130299181
4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-[(1-methylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
CID 130299189
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
4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-(1,3-oxazol-4-ylmethyl)pyrazole-3-carboxamide
CID 130299205
1-benzyl-4-fluoro-N-[(7R)-9-oxa-2,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaen-7-yl]pyrazole-3-carboxamide
CID 130299214
4-fluoro-1-[(5-fluoro-3-pyridinyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide
CID 130299217
1-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide
CID 130299232

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1Oc2cccnc2N(C)C(=O)[C@H]1NC(=O)c1nn(Cc2cccc(C#N)c2)cc1F.
What is the InChIKey of 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?
The InChIKey is RQMZNTKYKTZBKH-ACJLOTCBSA-N. The full InChI is InChI=1S/C22H19FN6O3/c1-13-18(22(31)28(2)20-17(32-13)7-4-8-25-20)26-21(30)19-16(23)12-29(27-19)11-15-6-3-5-14(9-15)10-24/h3-9,12-13,18H,11H2,1-2H3,(H,26,30)/t13-,18+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 434.43 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130298917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).