3-amino-1-(2-chloro-7-methylquinolin-3-yl)-1H-benzo[f]chromene-2-carbonitrile

C24H16ClN3O — CID 3141887

IUPAC3-amino-1-(2-chloro-7-methylquinolin-3-yl)-1H-benzo[f]chromene-2-carbonitrile
SMILESCc1ccc2cc(C3C(C#N)=C(N)Oc4ccc5ccccc5c43)c(Cl)nc2c1
InChIInChI=1S/C24H16ClN3O/c1-13-6-7-15-11-17(23(25)28-19(15)10-13)21-18(12-26)24(27)29-20-9-8-14-4-2-3-5-16(14)22(20)21/h2-11,21H,27H2,1H3
InChIKeyDPXAKSOEZFMVBP-UHFFFAOYSA-N
MW397.87 g/mol
LogP5.57
Rot. Bonds1

About 3-amino-1-(2-chloro-7-methylquinolin-3-yl)-1H-benzo[f]chromene-2-carbonitrile

3-amino-1-(2-chloro-7-methylquinolin-3-yl)-1H-benzo[f]chromene-2-carbonitrile (PubChem CID 3141887) has the molecular formula C24H16ClN3O and a molecular weight of 397.87 g/mol. Its IUPAC name is 3-amino-1-(2-chloro-7-methylquinolin-3-yl)-1H-benzo[f]chromene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-1-(2-chloro-7-methylquinolin-3-yl)-1H-benzo[f]chromene-2-carbonitrile
PubChem CID3141887
Molecular FormulaC24H16ClN3O
Molecular Weight397.87 g/mol
Exact Mass397.10
IUPAC Name3-amino-1-(2-chloro-7-methylquinolin-3-yl)-1H-benzo[f]chromene-2-carbonitrile
SMILESCc1ccc2cc(C3C(C#N)=C(N)Oc4ccc5ccccc5c43)c(Cl)nc2c1
InChIInChI=1S/C24H16ClN3O/c1-13-6-7-15-11-17(23(25)28-19(15)10-13)21-18(12-26)24(27)29-20-9-8-14-4-2-3-5-16(14)22(20)21/h2-11,21H,27H2,1H3
InChIKeyDPXAKSOEZFMVBP-UHFFFAOYSA-N
XLogP5.57
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.87
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2-chloro-7-methylquinolin-3-yl)-1H-benzo[f]chromene-2-carbonitrile?
The IUPAC name of 3-amino-1-(2-chloro-7-methylquinolin-3-yl)-1H-benzo[f]chromene-2-carbonitrile (CID 3141887) is 3-amino-1-(2-chloro-7-methylquinolin-3-yl)-1H-benzo[f]chromene-2-carbonitrile.
What is the SMILES notation for 3-amino-1-(2-chloro-7-methylquinolin-3-yl)-1H-benzo[f]chromene-2-carbonitrile?
The canonical SMILES for 3-amino-1-(2-chloro-7-methylquinolin-3-yl)-1H-benzo[f]chromene-2-carbonitrile is Cc1ccc2cc(C3C(C#N)=C(N)Oc4ccc5ccccc5c43)c(Cl)nc2c1.
What is the InChIKey of 3-amino-1-(2-chloro-7-methylquinolin-3-yl)-1H-benzo[f]chromene-2-carbonitrile?
The InChIKey is DPXAKSOEZFMVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClN3O/c1-13-6-7-15-11-17(23(25)28-19(15)10-13)21-18(12-26)24(27)29-20-9-8-14-4-2-3-5-16(14)22(20)21/h2-11,21H,27H2,1H3.
What are the key properties of 3-amino-1-(2-chloro-7-methylquinolin-3-yl)-1H-benzo[f]chromene-2-carbonitrile?
3-amino-1-(2-chloro-7-methylquinolin-3-yl)-1H-benzo[f]chromene-2-carbonitrile has a molecular weight of 397.87 g/mol, XLogP of 5.57, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2-chloro-7-methylquinolin-3-yl)-1H-benzo[f]chromene-2-carbonitrile is sourced from PubChem (CID 3141887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).