N-[[6-cyano-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]methyl]-N-methylformamide

C23H21N3O3 — CID 19387172

IUPACN-[[6-cyano-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]methyl]-N-methylformamide
SMILESCN(C=O)CC1=C(N2Cc3ccccc3C2=O)c2cc(C#N)ccc2OC1(C)C
InChIInChI=1S/C23H21N3O3/c1-23(2)19(13-25(3)14-27)21(18-10-15(11-24)8-9-20(18)29-23)26-12-16-6-4-5-7-17(16)22(26)28/h4-10,14H,12-13H2,1-3H3
InChIKeyUXGKAOXHTXDOAR-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.18
Rot. Bonds4

About N-[[6-cyano-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]methyl]-N-methylformamide

N-[[6-cyano-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]methyl]-N-methylformamide (PubChem CID 19387172) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is N-[[6-cyano-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]methyl]-N-methylformamide.

Molecular Properties

Compound NameN-[[6-cyano-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]methyl]-N-methylformamide
PubChem CID19387172
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC NameN-[[6-cyano-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]methyl]-N-methylformamide
SMILESCN(C=O)CC1=C(N2Cc3ccccc3C2=O)c2cc(C#N)ccc2OC1(C)C
InChIInChI=1S/C23H21N3O3/c1-23(2)19(13-25(3)14-27)21(18-10-15(11-24)8-9-20(18)29-23)26-12-16-6-4-5-7-17(16)22(26)28/h4-10,14H,12-13H2,1-3H3
InChIKeyUXGKAOXHTXDOAR-UHFFFAOYSA-N
XLogP3.18
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(ethoxyamino)methyl]-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)chromene-6-carbonitrile
CID 19387255
N-[[2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-6-(trifluoromethyl)chromen-3-yl]methyl]-N-methoxyformamide
CID 19387257
N-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-N-hydroxyformamide
CID 19387208
2-[3-(diethylaminomethyl)-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]-3H-isoindol-1-one
CID 19387014
3-(diethylaminomethyl)-2,2-dimethyl-4-(2-oxo-1-pyridinyl)chromene-6-carbonitrile
CID 15228746
2-[3-[(2-hydroxyethylamino)methyl]-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]-3H-isoindol-1-one
CID 19387246
3-[[ethyl(hydroxy)amino]methyl]-2,2-dimethyl-4-(2-oxo-1-pyridinyl)chromene-6-carbonitrile
CID 19386937
3-(ethylaminomethyl)-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromene-6-carbonitrile
CID 19386906
2,2-dimethyl-3-(methylaminomethyl)-4-(2-oxo-1-pyridinyl)chromene-6-carbonitrile
CID 15228743
methyl N-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]carbamate
CID 19387110
3-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-1-ethyl-1-methylurea
CID 67784361
2,2-dimethyl-3-methylidene-4-oxochromene-6-carbonitrile
CID 14517982

Frequently Asked Questions

What is the IUPAC name of N-[[6-cyano-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]methyl]-N-methylformamide?
The IUPAC name of N-[[6-cyano-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]methyl]-N-methylformamide (CID 19387172) is N-[[6-cyano-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]methyl]-N-methylformamide.
What is the SMILES notation for N-[[6-cyano-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]methyl]-N-methylformamide?
The canonical SMILES for N-[[6-cyano-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]methyl]-N-methylformamide is CN(C=O)CC1=C(N2Cc3ccccc3C2=O)c2cc(C#N)ccc2OC1(C)C.
What is the InChIKey of N-[[6-cyano-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]methyl]-N-methylformamide?
The InChIKey is UXGKAOXHTXDOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3/c1-23(2)19(13-25(3)14-27)21(18-10-15(11-24)8-9-20(18)29-23)26-12-16-6-4-5-7-17(16)22(26)28/h4-10,14H,12-13H2,1-3H3.
What are the key properties of N-[[6-cyano-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]methyl]-N-methylformamide?
N-[[6-cyano-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]methyl]-N-methylformamide has a molecular weight of 387.44 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-cyano-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]methyl]-N-methylformamide is sourced from PubChem (CID 19387172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).