(1R)-3-amino-1-(2,3-dimethoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile

C22H18N2O3 — CID 8613806

IUPAC(1R)-3-amino-1-(2,3-dimethoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile
SMILESCOc1cccc([C@H]2C(C#N)=C(N)Oc3ccc4ccccc4c32)c1OC
InChIInChI=1S/C22H18N2O3/c1-25-18-9-5-8-15(21(18)26-2)19-16(12-23)22(24)27-17-11-10-13-6-3-4-7-14(13)20(17)19/h3-11,19H,24H2,1-2H3/t19-/m0/s1
InChIKeyABAAVTDXAKBFBE-IBGZPJMESA-N
MW358.40 g/mol
LogP4.08
Rot. Bonds3

About (1R)-3-amino-1-(2,3-dimethoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile

(1R)-3-amino-1-(2,3-dimethoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile (PubChem CID 8613806) has the molecular formula C22H18N2O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is (1R)-3-amino-1-(2,3-dimethoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile.

Molecular Properties

Compound Name(1R)-3-amino-1-(2,3-dimethoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile
PubChem CID8613806
Molecular FormulaC22H18N2O3
Molecular Weight358.40 g/mol
Exact Mass358.13
IUPAC Name(1R)-3-amino-1-(2,3-dimethoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile
SMILESCOc1cccc([C@H]2C(C#N)=C(N)Oc3ccc4ccccc4c32)c1OC
InChIInChI=1S/C22H18N2O3/c1-25-18-9-5-8-15(21(18)26-2)19-16(12-23)22(24)27-17-11-10-13-6-3-4-7-14(13)20(17)19/h3-11,19H,24H2,1-2H3/t19-/m0/s1
InChIKeyABAAVTDXAKBFBE-IBGZPJMESA-N
XLogP4.08
TPSA77.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-3-amino-1-(2-methoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 968492
(1S)-3-amino-1-naphthalen-1-yl-1H-benzo[f]chromene-2-carbonitrile
CID 689158
(4R)-2-amino-4-(2,3-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 1378092
4-amino-6-(2,3-dimethoxyphenyl)-8-oxo-3,9-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),4,11,13,15,17-heptaene-5-carbonitrile
CID 139224540
(1R)-3-amino-1-(2-chlorophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 675919
3,9-diamino-1,7-bis(2,3-dimethoxyphenyl)-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarbonitrile
CID 162788079
2-amino-4-(2,3-dimethoxyphenyl)-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4888646
2-amino-4-(2,3-dimethoxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 4920236
(4S)-2-amino-4-(2,3-dimethoxyphenyl)-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile
CID 2348099
(1S)-3-amino-1-(4-chlorophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 818621
6-amino-4-(2,3-dimethoxyphenyl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3330478
3-amino-1-(3-fluorophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 613563

Frequently Asked Questions

What is the IUPAC name of (1R)-3-amino-1-(2,3-dimethoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile?
The IUPAC name of (1R)-3-amino-1-(2,3-dimethoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile (CID 8613806) is (1R)-3-amino-1-(2,3-dimethoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile.
What is the SMILES notation for (1R)-3-amino-1-(2,3-dimethoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile?
The canonical SMILES for (1R)-3-amino-1-(2,3-dimethoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile is COc1cccc([C@H]2C(C#N)=C(N)Oc3ccc4ccccc4c32)c1OC.
What is the InChIKey of (1R)-3-amino-1-(2,3-dimethoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile?
The InChIKey is ABAAVTDXAKBFBE-IBGZPJMESA-N. The full InChI is InChI=1S/C22H18N2O3/c1-25-18-9-5-8-15(21(18)26-2)19-16(12-23)22(24)27-17-11-10-13-6-3-4-7-14(13)20(17)19/h3-11,19H,24H2,1-2H3/t19-/m0/s1.
What are the key properties of (1R)-3-amino-1-(2,3-dimethoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile?
(1R)-3-amino-1-(2,3-dimethoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile has a molecular weight of 358.40 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-amino-1-(2,3-dimethoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile is sourced from PubChem (CID 8613806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).