(Z)-but-2-enedioic acid;(4S)-4-(3-fluorophenyl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline

C21H22FNO4 — CID 174459803

IUPAC(Z)-but-2-enedioic acid;(4S)-4-(3-fluorophenyl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline
SMILESCc1ccc2c(c1)CN(C)C[C@H]2c1cccc(F)c1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C17H18FN.C4H4O4/c1-12-6-7-16-14(8-12)10-19(2)11-17(16)13-4-3-5-15(18)9-13;5-3(6)1-2-4(7)8/h3-9,17H,10-11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t17-;/m0./s1
InChIKeyQLERLOGKCISPOY-HNUXRKMMSA-N
MW371.41 g/mol
LogP3.42
Rot. Bonds3

About (Z)-but-2-enedioic acid;(4S)-4-(3-fluorophenyl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline

(Z)-but-2-enedioic acid;(4S)-4-(3-fluorophenyl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline (PubChem CID 174459803) has the molecular formula C21H22FNO4 and a molecular weight of 371.41 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;(4S)-4-(3-fluorophenyl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;(4S)-4-(3-fluorophenyl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline
PubChem CID174459803
Molecular FormulaC21H22FNO4
Molecular Weight371.41 g/mol
Exact Mass371.15
IUPAC Name(Z)-but-2-enedioic acid;(4S)-4-(3-fluorophenyl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline
SMILESCc1ccc2c(c1)CN(C)C[C@H]2c1cccc(F)c1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C17H18FN.C4H4O4/c1-12-6-7-16-14(8-12)10-19(2)11-17(16)13-4-3-5-15(18)9-13;5-3(6)1-2-4(7)8/h3-9,17H,10-11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t17-;/m0./s1
InChIKeyQLERLOGKCISPOY-HNUXRKMMSA-N
XLogP3.42
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;(4S)-4-(3-fluorophenyl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (Z)-but-2-enedioic acid;(4S)-4-(3-fluorophenyl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline (CID 174459803) is (Z)-but-2-enedioic acid;(4S)-4-(3-fluorophenyl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (Z)-but-2-enedioic acid;(4S)-4-(3-fluorophenyl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (Z)-but-2-enedioic acid;(4S)-4-(3-fluorophenyl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline is Cc1ccc2c(c1)CN(C)C[C@H]2c1cccc(F)c1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;(4S)-4-(3-fluorophenyl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is QLERLOGKCISPOY-HNUXRKMMSA-N. The full InChI is InChI=1S/C17H18FN.C4H4O4/c1-12-6-7-16-14(8-12)10-19(2)11-17(16)13-4-3-5-15(18)9-13;5-3(6)1-2-4(7)8/h3-9,17H,10-11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t17-;/m0./s1.
What are the key properties of (Z)-but-2-enedioic acid;(4S)-4-(3-fluorophenyl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline?
(Z)-but-2-enedioic acid;(4S)-4-(3-fluorophenyl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 371.41 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;(4S)-4-(3-fluorophenyl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 174459803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).