N-[2-(4-fluorophenyl)ethyl]-2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C27H27F2N3O2 — CID 60513177

IUPACN-[2-(4-fluorophenyl)ethyl]-2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(CN1Cc2ccccc2CC1C(=O)NCCc1ccc(F)cc1)NCc1ccc(F)cc1
InChIInChI=1S/C27H27F2N3O2/c28-23-9-5-19(6-10-23)13-14-30-27(34)25-15-21-3-1-2-4-22(21)17-32(25)18-26(33)31-16-20-7-11-24(29)12-8-20/h1-12,25H,13-18H2,(H,30,34)(H,31,33)
InChIKeyVUFCIPHSCHPBAU-UHFFFAOYSA-N
MW463.53 g/mol
LogP3.37
Rot. Bonds8

About N-[2-(4-fluorophenyl)ethyl]-2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

N-[2-(4-fluorophenyl)ethyl]-2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 60513177) has the molecular formula C27H27F2N3O2 and a molecular weight of 463.53 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)ethyl]-2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)ethyl]-2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID60513177
Molecular FormulaC27H27F2N3O2
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC NameN-[2-(4-fluorophenyl)ethyl]-2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(CN1Cc2ccccc2CC1C(=O)NCCc1ccc(F)cc1)NCc1ccc(F)cc1
InChIInChI=1S/C27H27F2N3O2/c28-23-9-5-19(6-10-23)13-14-30-27(34)25-15-21-3-1-2-4-22(21)17-32(25)18-26(33)31-16-20-7-11-24(29)12-8-20/h1-12,25H,13-18H2,(H,30,34)(H,31,33)
InChIKeyVUFCIPHSCHPBAU-UHFFFAOYSA-N
XLogP3.37
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-fluorophenyl)ethyl]-2-[2-oxo-2-(prop-2-enylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55738887
2-[2-(butylamino)-2-oxoethyl]-N-[2-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55738492
N-[2-(4-fluorophenyl)ethyl]-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55843282
(3R)-N-[2-(4-fluorophenyl)ethyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2222183
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[2-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55738918
methyl (3R)-2-[2-(benzylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758604
(3R)-2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 39965035
N-[2-(4-fluorophenyl)ethyl]-2-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 60503803
(3S)-2-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 40821814
(3S)-2-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55934491
2-(2-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 112790992
N-[(4-fluorophenyl)methyl]-2-[(2R)-2-phenylpyrrolidin-1-yl]acetamide
CID 41456048

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)ethyl]-2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of N-[2-(4-fluorophenyl)ethyl]-2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 60513177) is N-[2-(4-fluorophenyl)ethyl]-2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)ethyl]-2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for N-[2-(4-fluorophenyl)ethyl]-2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is O=C(CN1Cc2ccccc2CC1C(=O)NCCc1ccc(F)cc1)NCc1ccc(F)cc1.
What is the InChIKey of N-[2-(4-fluorophenyl)ethyl]-2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is VUFCIPHSCHPBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N3O2/c28-23-9-5-19(6-10-23)13-14-30-27(34)25-15-21-3-1-2-4-22(21)17-32(25)18-26(33)31-16-20-7-11-24(29)12-8-20/h1-12,25H,13-18H2,(H,30,34)(H,31,33).
What are the key properties of N-[2-(4-fluorophenyl)ethyl]-2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
N-[2-(4-fluorophenyl)ethyl]-2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 463.53 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)ethyl]-2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 60513177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).