N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C27H28FN3O3 — CID 55992957

IUPACN-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(NC1CCN(Cc2ccc(F)cc2)CC1)C1Cc2ccccc2CN1C(=O)c1ccco1
InChIInChI=1S/C27H28FN3O3/c28-22-9-7-19(8-10-22)17-30-13-11-23(12-14-30)29-26(32)24-16-20-4-1-2-5-21(20)18-31(24)27(33)25-6-3-15-34-25/h1-10,15,23-24H,11-14,16-18H2,(H,29,32)
InChIKeyAOMABEWVVQBEKB-UHFFFAOYSA-N
MW461.54 g/mol
LogP3.77
Rot. Bonds5

About N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 55992957) has the molecular formula C27H28FN3O3 and a molecular weight of 461.54 g/mol. Its IUPAC name is N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID55992957
Molecular FormulaC27H28FN3O3
Molecular Weight461.54 g/mol
Exact Mass461.21
IUPAC NameN-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(NC1CCN(Cc2ccc(F)cc2)CC1)C1Cc2ccccc2CN1C(=O)c1ccco1
InChIInChI=1S/C27H28FN3O3/c28-22-9-7-19(8-10-22)17-30-13-11-23(12-14-30)29-26(32)24-16-20-4-1-2-5-21(20)18-31(24)27(33)25-6-3-15-34-25/h1-10,15,23-24H,11-14,16-18H2,(H,29,32)
InChIKeyAOMABEWVVQBEKB-UHFFFAOYSA-N
XLogP3.77
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55438051
2-(furan-2-carbonyl)-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55567649
(3S)-2-(furan-2-carbonyl)-N-(4-methylcyclohexyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 30769303
(4-benzylpiperazin-1-yl)-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 43008282
(3S)-N-[(2-fluorophenyl)methyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 30659374
2-(furan-2-carbonyl)-N-(2-piperazin-1-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 119447879
N-[1-(2,4-difluorophenyl)ethyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 112763710
N-(4-fluorophenyl)-2-[4-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazin-1-yl]acetamide
CID 43021164
N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 17476462
2-(furan-2-carbonyl)-N-(4-morpholin-4-ylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55742369
N-(3-aminopropyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 119407689
(3S)-2-(furan-2-carbonyl)-N-[[(1R,3R)-3-hydroxycyclopentyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 100617306

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 55992957) is N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is O=C(NC1CCN(Cc2ccc(F)cc2)CC1)C1Cc2ccccc2CN1C(=O)c1ccco1.
What is the InChIKey of N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is AOMABEWVVQBEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O3/c28-22-9-7-19(8-10-22)17-30-13-11-23(12-14-30)29-26(32)24-16-20-4-1-2-5-21(20)18-31(24)27(33)25-6-3-15-34-25/h1-10,15,23-24H,11-14,16-18H2,(H,29,32).
What are the key properties of N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 461.54 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 55992957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).