4-[(2,3-difluorophenyl)methyl]-N-[[(2R)-2-hydroxycyclopentyl]methylidene]-1,4-benzoxazine-2-carboxamide

C22H20F2N2O3 — CID 145203644

IUPAC4-[(2,3-difluorophenyl)methyl]-N-[[(2R)-2-hydroxycyclopentyl]methylidene]-1,4-benzoxazine-2-carboxamide
SMILESO=C(/N=C/C1CCC[C@H]1O)C1=CN(Cc2cccc(F)c2F)c2ccccc2O1
InChIInChI=1S/C22H20F2N2O3/c23-16-7-3-6-15(21(16)24)12-26-13-20(29-19-10-2-1-8-17(19)26)22(28)25-11-14-5-4-9-18(14)27/h1-3,6-8,10-11,13-14,18,27H,4-5,9,12H2/b25-11+/t14?,18-/m1/s1
InChIKeyKZIQLTUDMWWCQZ-PPNMIXTGSA-N
MW398.41 g/mol
LogP3.96
Rot. Bonds4

About 4-[(2,3-difluorophenyl)methyl]-N-[[(2R)-2-hydroxycyclopentyl]methylidene]-1,4-benzoxazine-2-carboxamide

4-[(2,3-difluorophenyl)methyl]-N-[[(2R)-2-hydroxycyclopentyl]methylidene]-1,4-benzoxazine-2-carboxamide (PubChem CID 145203644) has the molecular formula C22H20F2N2O3 and a molecular weight of 398.41 g/mol. Its IUPAC name is 4-[(2,3-difluorophenyl)methyl]-N-[[(2R)-2-hydroxycyclopentyl]methylidene]-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-[(2,3-difluorophenyl)methyl]-N-[[(2R)-2-hydroxycyclopentyl]methylidene]-1,4-benzoxazine-2-carboxamide
PubChem CID145203644
Molecular FormulaC22H20F2N2O3
Molecular Weight398.41 g/mol
Exact Mass398.14
IUPAC Name4-[(2,3-difluorophenyl)methyl]-N-[[(2R)-2-hydroxycyclopentyl]methylidene]-1,4-benzoxazine-2-carboxamide
SMILESO=C(/N=C/C1CCC[C@H]1O)C1=CN(Cc2cccc(F)c2F)c2ccccc2O1
InChIInChI=1S/C22H20F2N2O3/c23-16-7-3-6-15(21(16)24)12-26-13-20(29-19-10-2-1-8-17(19)26)22(28)25-11-14-5-4-9-18(14)27/h1-3,6-8,10-11,13-14,18,27H,4-5,9,12H2/b25-11+/t14?,18-/m1/s1
InChIKeyKZIQLTUDMWWCQZ-PPNMIXTGSA-N
XLogP3.96
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[[4-[(2,3-difluorophenyl)methyl]-8-fluoro-1,4-benzoxazine-2-carbonyl]amino]-3-hydroxypiperidine-1-carboxylate
CID 134562200
2-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]acetic acid
CID 79606347
1-[(2,3-difluorophenyl)methyl]piperidine-2-carboxylic acid
CID 43659073
[2-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
CID 42191016
3-[[(1R,5R)-bicyclo[3.1.0]hexane-6-carbonyl]-[(2,3-difluorophenyl)methyl]amino]propanoic acid
CID 124704203
2-(2,3-difluorophenyl)acetic acid;hydrochloride
CID 172702403
1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 83192525
2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-5,6,7,8-tetrahydroquinolin-1-yl]acetic acid
CID 23614309
1-[(2,3-difluorophenyl)methyl]azetidine
CID 126989798
(3aS,6aS)-4-benzyl-1-[(2,3-difluorophenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131685444
2-[(2,3-difluorophenyl)methyl]cyclohexane-1-carboxylic acid
CID 81009415
[1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-yl]methanol
CID 62016121

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-difluorophenyl)methyl]-N-[[(2R)-2-hydroxycyclopentyl]methylidene]-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-[(2,3-difluorophenyl)methyl]-N-[[(2R)-2-hydroxycyclopentyl]methylidene]-1,4-benzoxazine-2-carboxamide (CID 145203644) is 4-[(2,3-difluorophenyl)methyl]-N-[[(2R)-2-hydroxycyclopentyl]methylidene]-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-[(2,3-difluorophenyl)methyl]-N-[[(2R)-2-hydroxycyclopentyl]methylidene]-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-[(2,3-difluorophenyl)methyl]-N-[[(2R)-2-hydroxycyclopentyl]methylidene]-1,4-benzoxazine-2-carboxamide is O=C(/N=C/C1CCC[C@H]1O)C1=CN(Cc2cccc(F)c2F)c2ccccc2O1.
What is the InChIKey of 4-[(2,3-difluorophenyl)methyl]-N-[[(2R)-2-hydroxycyclopentyl]methylidene]-1,4-benzoxazine-2-carboxamide?
The InChIKey is KZIQLTUDMWWCQZ-PPNMIXTGSA-N. The full InChI is InChI=1S/C22H20F2N2O3/c23-16-7-3-6-15(21(16)24)12-26-13-20(29-19-10-2-1-8-17(19)26)22(28)25-11-14-5-4-9-18(14)27/h1-3,6-8,10-11,13-14,18,27H,4-5,9,12H2/b25-11+/t14?,18-/m1/s1.
What are the key properties of 4-[(2,3-difluorophenyl)methyl]-N-[[(2R)-2-hydroxycyclopentyl]methylidene]-1,4-benzoxazine-2-carboxamide?
4-[(2,3-difluorophenyl)methyl]-N-[[(2R)-2-hydroxycyclopentyl]methylidene]-1,4-benzoxazine-2-carboxamide has a molecular weight of 398.41 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-difluorophenyl)methyl]-N-[[(2R)-2-hydroxycyclopentyl]methylidene]-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 145203644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).