(4R)-2-amino-4-(2-chloro-5,7-dimethylquinolin-3-yl)-4H-benzo[h]chromene-3-carbonitrile

C25H18ClN3O — CID 1076883

IUPAC(4R)-2-amino-4-(2-chloro-5,7-dimethylquinolin-3-yl)-4H-benzo[h]chromene-3-carbonitrile
SMILESCc1cc(C)c2cc([C@H]3C(C#N)=C(N)Oc4c3ccc3ccccc43)c(Cl)nc2c1
InChIInChI=1S/C25H18ClN3O/c1-13-9-14(2)18-11-19(24(26)29-21(18)10-13)22-17-8-7-15-5-3-4-6-16(15)23(17)30-25(28)20(22)12-27/h3-11,22H,28H2,1-2H3/t22-/m0/s1
InChIKeyREGAGINRSYAWET-QFIPXVFZSA-N
MW411.89 g/mol
LogP5.88
Rot. Bonds1

About (4R)-2-amino-4-(2-chloro-5,7-dimethylquinolin-3-yl)-4H-benzo[h]chromene-3-carbonitrile

(4R)-2-amino-4-(2-chloro-5,7-dimethylquinolin-3-yl)-4H-benzo[h]chromene-3-carbonitrile (PubChem CID 1076883) has the molecular formula C25H18ClN3O and a molecular weight of 411.89 g/mol. Its IUPAC name is (4R)-2-amino-4-(2-chloro-5,7-dimethylquinolin-3-yl)-4H-benzo[h]chromene-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-4-(2-chloro-5,7-dimethylquinolin-3-yl)-4H-benzo[h]chromene-3-carbonitrile
PubChem CID1076883
Molecular FormulaC25H18ClN3O
Molecular Weight411.89 g/mol
Exact Mass411.11
IUPAC Name(4R)-2-amino-4-(2-chloro-5,7-dimethylquinolin-3-yl)-4H-benzo[h]chromene-3-carbonitrile
SMILESCc1cc(C)c2cc([C@H]3C(C#N)=C(N)Oc4c3ccc3ccccc43)c(Cl)nc2c1
InChIInChI=1S/C25H18ClN3O/c1-13-9-14(2)18-11-19(24(26)29-21(18)10-13)22-17-8-7-15-5-3-4-6-16(15)23(17)30-25(28)20(22)12-27/h3-11,22H,28H2,1-2H3/t22-/m0/s1
InChIKeyREGAGINRSYAWET-QFIPXVFZSA-N
XLogP5.88
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.89
LogP ≤ 55.88
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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Related Compounds

2,7-diamino-4-(2-chloro-5,7-dimethylquinolin-3-yl)-4H-chromene-3-carbonitrile
CID 3168011
(4S)-2-amino-4-(2-chloro-6-methoxyquinolin-3-yl)-4H-benzo[h]chromene-3-carbonitrile
CID 1130171
(1R)-3-amino-1-(2-chloro-7-methylquinolin-3-yl)-1H-benzo[f]chromene-2-carbonitrile
CID 996629
prop-2-enyl (4S)-6-amino-4-(2-chloro-5,7-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 7119686
(4R)-2-amino-4-(2-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 2303203
2-amino-4-(2-ethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 2840046
2-amino-4-(6-methyl-2-oxochromen-4-yl)-4H-benzo[h]chromene-3-carbonitrile
CID 155813506
(4R)-2-amino-4-(6-methyl-2-oxo-1H-quinolin-3-yl)-4H-benzo[h]chromene-3-carbonitrile
CID 1135142
(4R)-2-amino-4-(2,3-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 1378092
2-amino-4-(2-morpholin-4-ylquinolin-3-yl)-4H-benzo[h]chromene-3-carbonitrile
CID 56673144
(4R)-2-amino-4-(4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 700282
(4S)-2-amino-4-(3-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 793791

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-(2-chloro-5,7-dimethylquinolin-3-yl)-4H-benzo[h]chromene-3-carbonitrile?
The IUPAC name of (4R)-2-amino-4-(2-chloro-5,7-dimethylquinolin-3-yl)-4H-benzo[h]chromene-3-carbonitrile (CID 1076883) is (4R)-2-amino-4-(2-chloro-5,7-dimethylquinolin-3-yl)-4H-benzo[h]chromene-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-4-(2-chloro-5,7-dimethylquinolin-3-yl)-4H-benzo[h]chromene-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-4-(2-chloro-5,7-dimethylquinolin-3-yl)-4H-benzo[h]chromene-3-carbonitrile is Cc1cc(C)c2cc([C@H]3C(C#N)=C(N)Oc4c3ccc3ccccc43)c(Cl)nc2c1.
What is the InChIKey of (4R)-2-amino-4-(2-chloro-5,7-dimethylquinolin-3-yl)-4H-benzo[h]chromene-3-carbonitrile?
The InChIKey is REGAGINRSYAWET-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H18ClN3O/c1-13-9-14(2)18-11-19(24(26)29-21(18)10-13)22-17-8-7-15-5-3-4-6-16(15)23(17)30-25(28)20(22)12-27/h3-11,22H,28H2,1-2H3/t22-/m0/s1.
What are the key properties of (4R)-2-amino-4-(2-chloro-5,7-dimethylquinolin-3-yl)-4H-benzo[h]chromene-3-carbonitrile?
(4R)-2-amino-4-(2-chloro-5,7-dimethylquinolin-3-yl)-4H-benzo[h]chromene-3-carbonitrile has a molecular weight of 411.89 g/mol, XLogP of 5.88, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-4-(2-chloro-5,7-dimethylquinolin-3-yl)-4H-benzo[h]chromene-3-carbonitrile is sourced from PubChem (CID 1076883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).