N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-1,2-dihydroisoquinoline-4-carboxamide

C20H19FN2O — CID 68759717

IUPACN-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-1,2-dihydroisoquinoline-4-carboxamide
SMILESO=C(N[C@H](c1ccc(F)cc1)C1CC1)C1=CNCc2ccccc21
InChIInChI=1S/C20H19FN2O/c21-16-9-7-14(8-10-16)19(13-5-6-13)23-20(24)18-12-22-11-15-3-1-2-4-17(15)18/h1-4,7-10,12-13,19,22H,5-6,11H2,(H,23,24)/t19-/m0/s1
InChIKeyXKKLMABOELVQEE-IBGZPJMESA-N
MW322.38 g/mol
LogP3.54
Rot. Bonds4

About N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-1,2-dihydroisoquinoline-4-carboxamide

N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-1,2-dihydroisoquinoline-4-carboxamide (PubChem CID 68759717) has the molecular formula C20H19FN2O and a molecular weight of 322.38 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-1,2-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-1,2-dihydroisoquinoline-4-carboxamide
PubChem CID68759717
Molecular FormulaC20H19FN2O
Molecular Weight322.38 g/mol
Exact Mass322.15
IUPAC NameN-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-1,2-dihydroisoquinoline-4-carboxamide
SMILESO=C(N[C@H](c1ccc(F)cc1)C1CC1)C1=CNCc2ccccc21
InChIInChI=1S/C20H19FN2O/c21-16-9-7-14(8-10-16)19(13-5-6-13)23-20(24)18-12-22-11-15-3-1-2-4-17(15)18/h1-4,7-10,12-13,19,22H,5-6,11H2,(H,23,24)/t19-/m0/s1
InChIKeyXKKLMABOELVQEE-IBGZPJMESA-N
XLogP3.54
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-1,2-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-1,2-dihydroisoquinoline-4-carboxamide (CID 68759717) is N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-1,2-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-1,2-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-1,2-dihydroisoquinoline-4-carboxamide is O=C(N[C@H](c1ccc(F)cc1)C1CC1)C1=CNCc2ccccc21.
What is the InChIKey of N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-1,2-dihydroisoquinoline-4-carboxamide?
The InChIKey is XKKLMABOELVQEE-IBGZPJMESA-N. The full InChI is InChI=1S/C20H19FN2O/c21-16-9-7-14(8-10-16)19(13-5-6-13)23-20(24)18-12-22-11-15-3-1-2-4-17(15)18/h1-4,7-10,12-13,19,22H,5-6,11H2,(H,23,24)/t19-/m0/s1.
What are the key properties of N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-1,2-dihydroisoquinoline-4-carboxamide?
N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-1,2-dihydroisoquinoline-4-carboxamide has a molecular weight of 322.38 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-1,2-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 68759717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).