(4S)-2-amino-4-(3-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile

C21H16N2O2 — CID 793791

IUPAC(4S)-2-amino-4-(3-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
SMILESCOc1cccc([C@@H]2C(C#N)=C(N)Oc3c2ccc2ccccc32)c1
InChIInChI=1S/C21H16N2O2/c1-24-15-7-4-6-14(11-15)19-17-10-9-13-5-2-3-8-16(13)20(17)25-21(23)18(19)12-22/h2-11,19H,23H2,1H3/t19-/m0/s1
InChIKeyQMOAGEFZQCHUSG-IBGZPJMESA-N
MW328.37 g/mol
LogP4.07
Rot. Bonds2

About (4S)-2-amino-4-(3-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile

(4S)-2-amino-4-(3-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile (PubChem CID 793791) has the molecular formula C21H16N2O2 and a molecular weight of 328.37 g/mol. Its IUPAC name is (4S)-2-amino-4-(3-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-(3-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
PubChem CID793791
Molecular FormulaC21H16N2O2
Molecular Weight328.37 g/mol
Exact Mass328.12
IUPAC Name(4S)-2-amino-4-(3-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
SMILESCOc1cccc([C@@H]2C(C#N)=C(N)Oc3c2ccc2ccccc32)c1
InChIInChI=1S/C21H16N2O2/c1-24-15-7-4-6-14(11-15)19-17-10-9-13-5-2-3-8-16(13)20(17)25-21(23)18(19)12-22/h2-11,19H,23H2,1H3/t19-/m0/s1
InChIKeyQMOAGEFZQCHUSG-IBGZPJMESA-N
XLogP4.07
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-2-amino-4-(4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 700282
2-amino-4-[3-(trifluoromethoxy)phenyl]-4H-benzo[h]chromene-3-carbonitrile
CID 19101000
(4R)-2-amino-4-(3-bromo-4-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 1379850
(4S)-2-amino-4-(2-chloro-6-methoxyquinolin-3-yl)-4H-benzo[h]chromene-3-carbonitrile
CID 1130171
2,8-diamino-6-(3-methoxyphenyl)-3,6-dihydropyrano[2,3-e]benzimidazole-7-carbonitrile
CID 10268521
(4R)-2-amino-4-(2,3-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 1378092
(4S)-2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 1281946
(4S)-2-amino-4-(3-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 689723
2-amino-4-(3-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2815055
2-amino-4-(2,3-dihydro-1-benzofuran-6-yl)-4H-benzo[h]chromene-3-carbonitrile
CID 90665319
(4R)-2-amino-4-(3-methoxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 7306558
(4S)-2-amino-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 41316981

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(3-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-(3-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile (CID 793791) is (4S)-2-amino-4-(3-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-(3-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-(3-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile is COc1cccc([C@@H]2C(C#N)=C(N)Oc3c2ccc2ccccc32)c1.
What is the InChIKey of (4S)-2-amino-4-(3-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile?
The InChIKey is QMOAGEFZQCHUSG-IBGZPJMESA-N. The full InChI is InChI=1S/C21H16N2O2/c1-24-15-7-4-6-14(11-15)19-17-10-9-13-5-2-3-8-16(13)20(17)25-21(23)18(19)12-22/h2-11,19H,23H2,1H3/t19-/m0/s1.
What are the key properties of (4S)-2-amino-4-(3-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile?
(4S)-2-amino-4-(3-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile has a molecular weight of 328.37 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-(3-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile is sourced from PubChem (CID 793791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).