methyl (3R)-2-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C20H20FN3O4 — CID 8758436

IUPACmethyl (3R)-2-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2ccccc2CN1CC(=O)NC(=O)Nc1ccccc1F
InChIInChI=1S/C20H20FN3O4/c1-28-19(26)17-10-13-6-2-3-7-14(13)11-24(17)12-18(25)23-20(27)22-16-9-5-4-8-15(16)21/h2-9,17H,10-12H2,1H3,(H2,22,23,25,27)/t17-/m1/s1
InChIKeyBNXKPHHFGQNUCJ-QGZVFWFLSA-N
MW385.40 g/mol
LogP2.07
Rot. Bonds4

About methyl (3R)-2-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl (3R)-2-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 8758436) has the molecular formula C20H20FN3O4 and a molecular weight of 385.40 g/mol. Its IUPAC name is methyl (3R)-2-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-2-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID8758436
Molecular FormulaC20H20FN3O4
Molecular Weight385.40 g/mol
Exact Mass385.14
IUPAC Namemethyl (3R)-2-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2ccccc2CN1CC(=O)NC(=O)Nc1ccccc1F
InChIInChI=1S/C20H20FN3O4/c1-28-19(26)17-10-13-6-2-3-7-14(13)11-24(17)12-18(25)23-20(27)22-16-9-5-4-8-15(16)21/h2-9,17H,10-12H2,1H3,(H2,22,23,25,27)/t17-/m1/s1
InChIKeyBNXKPHHFGQNUCJ-QGZVFWFLSA-N
XLogP2.07
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-2-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl (3R)-2-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 8758436) is methyl (3R)-2-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl (3R)-2-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl (3R)-2-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)[C@H]1Cc2ccccc2CN1CC(=O)NC(=O)Nc1ccccc1F.
What is the InChIKey of methyl (3R)-2-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is BNXKPHHFGQNUCJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H20FN3O4/c1-28-19(26)17-10-13-6-2-3-7-14(13)11-24(17)12-18(25)23-20(27)22-16-9-5-4-8-15(16)21/h2-9,17H,10-12H2,1H3,(H2,22,23,25,27)/t17-/m1/s1.
What are the key properties of methyl (3R)-2-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl (3R)-2-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 385.40 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-2-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 8758436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).