(4R)-2-amino-4-(2,3-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile

C22H18N2O3 — CID 1378092

IUPAC(4R)-2-amino-4-(2,3-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
SMILESCOc1cccc([C@@H]2C(C#N)=C(N)Oc3c2ccc2ccccc32)c1OC
InChIInChI=1S/C22H18N2O3/c1-25-18-9-5-8-15(21(18)26-2)19-16-11-10-13-6-3-4-7-14(13)20(16)27-22(24)17(19)12-23/h3-11,19H,24H2,1-2H3/t19-/m0/s1
InChIKeyPKIADWKSEGXCLC-IBGZPJMESA-N
MW358.40 g/mol
LogP4.08
Rot. Bonds3

About (4R)-2-amino-4-(2,3-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile

(4R)-2-amino-4-(2,3-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile (PubChem CID 1378092) has the molecular formula C22H18N2O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is (4R)-2-amino-4-(2,3-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-4-(2,3-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
PubChem CID1378092
Molecular FormulaC22H18N2O3
Molecular Weight358.40 g/mol
Exact Mass358.13
IUPAC Name(4R)-2-amino-4-(2,3-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
SMILESCOc1cccc([C@@H]2C(C#N)=C(N)Oc3c2ccc2ccccc32)c1OC
InChIInChI=1S/C22H18N2O3/c1-25-18-9-5-8-15(21(18)26-2)19-16-11-10-13-6-3-4-7-14(13)20(16)27-22(24)17(19)12-23/h3-11,19H,24H2,1-2H3/t19-/m0/s1
InChIKeyPKIADWKSEGXCLC-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

3,9-diamino-1,7-bis(2,3-dimethoxyphenyl)-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarbonitrile
CID 162788079
(1R)-3-amino-1-(2,3-dimethoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 8613806
2-amino-4-(2-ethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 2840046
(4R)-2-amino-4-(4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 700282
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
(4S)-2-amino-4-(2,3-dimethoxyphenyl)-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile
CID 2348099
(4R)-2-amino-4-(2-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 2303203
(4S)-2-amino-4-(3-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 793791
(4R)-2-amino-4-(2-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 40548919
2-amino-4-(2,3-dimethoxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 4920236
(1S)-3-amino-1-(2-methoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 968492
(4S)-2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 1281946

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-(2,3-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile?
The IUPAC name of (4R)-2-amino-4-(2,3-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile (CID 1378092) is (4R)-2-amino-4-(2,3-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-4-(2,3-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-4-(2,3-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile is COc1cccc([C@@H]2C(C#N)=C(N)Oc3c2ccc2ccccc32)c1OC.
What is the InChIKey of (4R)-2-amino-4-(2,3-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile?
The InChIKey is PKIADWKSEGXCLC-IBGZPJMESA-N. The full InChI is InChI=1S/C22H18N2O3/c1-25-18-9-5-8-15(21(18)26-2)19-16-11-10-13-6-3-4-7-14(13)20(16)27-22(24)17(19)12-23/h3-11,19H,24H2,1-2H3/t19-/m0/s1.
What are the key properties of (4R)-2-amino-4-(2,3-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile?
(4R)-2-amino-4-(2,3-dimethoxyphenyl)-4H-benzo[h]chromene-3-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 (4R)-2-amino-4-(2,3-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile is sourced from PubChem (CID 1378092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).