3-[[3-[[[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]amino]-hydroxymethyl]-4-fluoropyrazol-1-yl]methyl]benzonitrile

C22H21FN6O3 — CID 155175332

IUPAC3-[[3-[[[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]amino]-hydroxymethyl]-4-fluoropyrazol-1-yl]methyl]benzonitrile
SMILESC[C@H]1Oc2cccnc2N(C)C(=O)[C@H]1NC(O)c1nn(Cc2cccc(C#N)c2)cc1F
InChIInChI=1S/C22H21FN6O3/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/h3-9,12-13,18,21,26,30H,11H2,1-2H3/t13-,18+,21?/m1/s1
InChIKeyNUXZEOQKLOQSLZ-APMQKGJGSA-N
MW436.45 g/mol
LogP1.73
Rot. Bonds5

About 3-[[3-[[[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]amino]-hydroxymethyl]-4-fluoropyrazol-1-yl]methyl]benzonitrile

3-[[3-[[[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]amino]-hydroxymethyl]-4-fluoropyrazol-1-yl]methyl]benzonitrile (PubChem CID 155175332) has the molecular formula C22H21FN6O3 and a molecular weight of 436.45 g/mol. Its IUPAC name is 3-[[3-[[[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]amino]-hydroxymethyl]-4-fluoropyrazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[3-[[[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]amino]-hydroxymethyl]-4-fluoropyrazol-1-yl]methyl]benzonitrile
PubChem CID155175332
Molecular FormulaC22H21FN6O3
Molecular Weight436.45 g/mol
Exact Mass436.17
IUPAC Name3-[[3-[[[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]amino]-hydroxymethyl]-4-fluoropyrazol-1-yl]methyl]benzonitrile
SMILESC[C@H]1Oc2cccnc2N(C)C(=O)[C@H]1NC(O)c1nn(Cc2cccc(C#N)c2)cc1F
InChIInChI=1S/C22H21FN6O3/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/h3-9,12-13,18,21,26,30H,11H2,1-2H3/t13-,18+,21?/m1/s1
InChIKeyNUXZEOQKLOQSLZ-APMQKGJGSA-N
XLogP1.73
TPSA116.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-[[3-[[[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]amino]-hydroxymethyl]-4-fluoropyrazol-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

1-[(3-cyanophenyl)methyl]-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1,2,4-triazole-3-carboxamide
CID 130299353
(3S)-3-[[[4-fluoro-1-(pyridin-2-ylmethyl)pyrazol-3-yl]-hydroxymethyl]amino]-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one
CID 155175342
3-[(2-methyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)methyl]benzonitrile
CID 126474961
2,5-dimethyl-3-(methylamino)-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one
CID 130340591
5-cyano-1-[(3-cyanophenyl)methyl]-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)pyrazole-3-carboxamide
CID 130299330
7-amino-9-methyl-6,7-dihydro-5H-pyrido[2,3-b]azepin-8-one;1-[(3-cyanophenyl)methyl]-4-fluoro-N-[(7S)-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]pyrazole-3-carboxamide;1-[(3-cyanophenyl)methyl]-4-fluoro-N-[(7R)-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]pyrazole-3-carboxamide;1-[(3-cyanophenyl)methyl]-4-fluoro-N-(9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl)pyrazole-3-carboxamide;1-[(3-cyanophenyl)methyl]-4-fluoropyrazole-3-carboxylic acid;methane
CID 157093822
(2R,3S)-3-amino-2,5-dimethyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;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;ethyl 4-fluoro-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylate;methane;hydrochloride
CID 160652327
(2Z)-2-[(3-cyanophenyl)methyl-methylhydrazinylidene]-2-(methylideneamino)-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]acetamide
CID 134417456
(Z)-2-amino-3-[amino(benzyl)amino]-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]prop-2-enamide
CID 146842205
1-[(3-cyanophenyl)methyl]-N-[(3R,4R)-7,9-difluoro-4-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-fluoropyrazole-3-carboxamide
CID 130317161
1-benzyl-4-fluoro-N-[(5S)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide
CID 130317358
2-(1-aminopropan-2-yl)-4-methylpyrido[3,2-b][1,4]oxazin-3-one
CID 116990467

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]amino]-hydroxymethyl]-4-fluoropyrazol-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[3-[[[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]amino]-hydroxymethyl]-4-fluoropyrazol-1-yl]methyl]benzonitrile (CID 155175332) is 3-[[3-[[[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]amino]-hydroxymethyl]-4-fluoropyrazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[3-[[[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]amino]-hydroxymethyl]-4-fluoropyrazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[3-[[[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]amino]-hydroxymethyl]-4-fluoropyrazol-1-yl]methyl]benzonitrile is C[C@H]1Oc2cccnc2N(C)C(=O)[C@H]1NC(O)c1nn(Cc2cccc(C#N)c2)cc1F.
What is the InChIKey of 3-[[3-[[[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]amino]-hydroxymethyl]-4-fluoropyrazol-1-yl]methyl]benzonitrile?
The InChIKey is NUXZEOQKLOQSLZ-APMQKGJGSA-N. The full InChI is InChI=1S/C22H21FN6O3/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/h3-9,12-13,18,21,26,30H,11H2,1-2H3/t13-,18+,21?/m1/s1.
What are the key properties of 3-[[3-[[[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]amino]-hydroxymethyl]-4-fluoropyrazol-1-yl]methyl]benzonitrile?
3-[[3-[[[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]amino]-hydroxymethyl]-4-fluoropyrazol-1-yl]methyl]benzonitrile has a molecular weight of 436.45 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]amino]-hydroxymethyl]-4-fluoropyrazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 155175332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).