methyl (4R)-2-amino-4-(2-fluorophenyl)-4H-benzo[h]chromene-3-carboxylate

C21H16FNO3 — CID 139070548

IUPACmethyl (4R)-2-amino-4-(2-fluorophenyl)-4H-benzo[h]chromene-3-carboxylate
SMILESCOC(=O)C1=C(N)Oc2c(ccc3ccccc23)[C@H]1c1ccccc1F
InChIInChI=1S/C21H16FNO3/c1-25-21(24)18-17(14-8-4-5-9-16(14)22)15-11-10-12-6-2-3-7-13(12)19(15)26-20(18)23/h2-11,17H,23H2,1H3/t17-/m1/s1
InChIKeyQYNXRAJTGVHMFW-QGZVFWFLSA-N
MW349.36 g/mol
LogP3.85
Rot. Bonds2

About methyl (4R)-2-amino-4-(2-fluorophenyl)-4H-benzo[h]chromene-3-carboxylate

methyl (4R)-2-amino-4-(2-fluorophenyl)-4H-benzo[h]chromene-3-carboxylate (PubChem CID 139070548) has the molecular formula C21H16FNO3 and a molecular weight of 349.36 g/mol. Its IUPAC name is methyl (4R)-2-amino-4-(2-fluorophenyl)-4H-benzo[h]chromene-3-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-2-amino-4-(2-fluorophenyl)-4H-benzo[h]chromene-3-carboxylate
PubChem CID139070548
Molecular FormulaC21H16FNO3
Molecular Weight349.36 g/mol
Exact Mass349.11
IUPAC Namemethyl (4R)-2-amino-4-(2-fluorophenyl)-4H-benzo[h]chromene-3-carboxylate
SMILESCOC(=O)C1=C(N)Oc2c(ccc3ccccc23)[C@H]1c1ccccc1F
InChIInChI=1S/C21H16FNO3/c1-25-21(24)18-17(14-8-4-5-9-16(14)22)15-11-10-12-6-2-3-7-13(12)19(15)26-20(18)23/h2-11,17H,23H2,1H3/t17-/m1/s1
InChIKeyQYNXRAJTGVHMFW-QGZVFWFLSA-N
XLogP3.85
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (4R)-2-amino-4-(2-fluorophenyl)-4H-benzo[h]chromene-3-carboxylate?
The IUPAC name of methyl (4R)-2-amino-4-(2-fluorophenyl)-4H-benzo[h]chromene-3-carboxylate (CID 139070548) is methyl (4R)-2-amino-4-(2-fluorophenyl)-4H-benzo[h]chromene-3-carboxylate.
What is the SMILES notation for methyl (4R)-2-amino-4-(2-fluorophenyl)-4H-benzo[h]chromene-3-carboxylate?
The canonical SMILES for methyl (4R)-2-amino-4-(2-fluorophenyl)-4H-benzo[h]chromene-3-carboxylate is COC(=O)C1=C(N)Oc2c(ccc3ccccc23)[C@H]1c1ccccc1F.
What is the InChIKey of methyl (4R)-2-amino-4-(2-fluorophenyl)-4H-benzo[h]chromene-3-carboxylate?
The InChIKey is QYNXRAJTGVHMFW-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H16FNO3/c1-25-21(24)18-17(14-8-4-5-9-16(14)22)15-11-10-12-6-2-3-7-13(12)19(15)26-20(18)23/h2-11,17H,23H2,1H3/t17-/m1/s1.
What are the key properties of methyl (4R)-2-amino-4-(2-fluorophenyl)-4H-benzo[h]chromene-3-carboxylate?
methyl (4R)-2-amino-4-(2-fluorophenyl)-4H-benzo[h]chromene-3-carboxylate has a molecular weight of 349.36 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-2-amino-4-(2-fluorophenyl)-4H-benzo[h]chromene-3-carboxylate is sourced from PubChem (CID 139070548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).