(4aS,5S,8aR)-2-[(2-fluorophenyl)methyl]-7-isocyano-5-methyl-8a-phenyl-3,4,4a,5-tetrahydroisoquinoline-1,6-dione

C24H21FN2O2 — CID 153279186

IUPAC(4aS,5S,8aR)-2-[(2-fluorophenyl)methyl]-7-isocyano-5-methyl-8a-phenyl-3,4,4a,5-tetrahydroisoquinoline-1,6-dione
SMILES[C-]#[N+]C1=C[C@]2(c3ccccc3)C(=O)N(Cc3ccccc3F)CC[C@H]2[C@H](C)C1=O
InChIInChI=1S/C24H21FN2O2/c1-16-19-12-13-27(15-17-8-6-7-11-20(17)25)23(29)24(19,14-21(26-2)22(16)28)18-9-4-3-5-10-18/h3-11,14,16,19H,12-13,15H2,1H3/t16-,19-,24+/m0/s1
InChIKeyPVETVFJDCUKODS-TVVUZDRGSA-N
MW388.44 g/mol
LogP4.13
Rot. Bonds3

About (4aS,5S,8aR)-2-[(2-fluorophenyl)methyl]-7-isocyano-5-methyl-8a-phenyl-3,4,4a,5-tetrahydroisoquinoline-1,6-dione

(4aS,5S,8aR)-2-[(2-fluorophenyl)methyl]-7-isocyano-5-methyl-8a-phenyl-3,4,4a,5-tetrahydroisoquinoline-1,6-dione (PubChem CID 153279186) has the molecular formula C24H21FN2O2 and a molecular weight of 388.44 g/mol. Its IUPAC name is (4aS,5S,8aR)-2-[(2-fluorophenyl)methyl]-7-isocyano-5-methyl-8a-phenyl-3,4,4a,5-tetrahydroisoquinoline-1,6-dione.

Molecular Properties

Compound Name(4aS,5S,8aR)-2-[(2-fluorophenyl)methyl]-7-isocyano-5-methyl-8a-phenyl-3,4,4a,5-tetrahydroisoquinoline-1,6-dione
PubChem CID153279186
Molecular FormulaC24H21FN2O2
Molecular Weight388.44 g/mol
Exact Mass388.16
IUPAC Name(4aS,5S,8aR)-2-[(2-fluorophenyl)methyl]-7-isocyano-5-methyl-8a-phenyl-3,4,4a,5-tetrahydroisoquinoline-1,6-dione
SMILES[C-]#[N+]C1=C[C@]2(c3ccccc3)C(=O)N(Cc3ccccc3F)CC[C@H]2[C@H](C)C1=O
InChIInChI=1S/C24H21FN2O2/c1-16-19-12-13-27(15-17-8-6-7-11-20(17)25)23(29)24(19,14-21(26-2)22(16)28)18-9-4-3-5-10-18/h3-11,14,16,19H,12-13,15H2,1H3/t16-,19-,24+/m0/s1
InChIKeyPVETVFJDCUKODS-TVVUZDRGSA-N
XLogP4.13
TPSA41.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4aS,5S,8aR)-2-[(2-fluorophenyl)methyl]-7-isocyano-5-methyl-8a-phenyl-3,4,4a,5-tetrahydroisoquinoline-1,6-dione with MolForge

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Launch Full Analysis

Related Compounds

1-[(2-fluorophenyl)methyl]-5-(4-methylpiperidin-1-yl)azepan-2-one
CID 56856255
[1-[(2-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide
CID 18978745
(8aS)-2-cyclopropyl-7-isocyano-5,5-dimethyl-8a-phenyl-3H-isoquinoline-1,6-dione
CID 153279138
3-cyclopropyl-1-[(2-fluorophenyl)methyl]-3-methylpiperazine-2,5-dione
CID 64880374
1-[(2-fluorophenyl)methyl]-4-phenylpiperidine-4-carboxylic acid
CID 91252279
(5R)-3-[(2-fluorophenyl)methyl]-5-phenyl-5-propylimidazolidine-2,4-dione
CID 2585387
2-[(2-fluorophenyl)methyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79929487
2-[(4-fluorophenyl)methyl]-1,6-dioxo-8a-phenyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile
CID 142397917
3-ethyl-1-[(2-fluorophenyl)methyl]piperazin-2-one
CID 55215575
1-[(2-fluorophenyl)methyl]-3-hydroxy-3-[[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methyl]piperidin-2-one
CID 56753828
2-[(2-fluorophenyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one;hydrochloride
CID 45074394
1-[(2-fluorophenyl)methyl]-3-methylpiperidine-3-carboxylic acid
CID 63137295

Frequently Asked Questions

What is the IUPAC name of (4aS,5S,8aR)-2-[(2-fluorophenyl)methyl]-7-isocyano-5-methyl-8a-phenyl-3,4,4a,5-tetrahydroisoquinoline-1,6-dione?
The IUPAC name of (4aS,5S,8aR)-2-[(2-fluorophenyl)methyl]-7-isocyano-5-methyl-8a-phenyl-3,4,4a,5-tetrahydroisoquinoline-1,6-dione (CID 153279186) is (4aS,5S,8aR)-2-[(2-fluorophenyl)methyl]-7-isocyano-5-methyl-8a-phenyl-3,4,4a,5-tetrahydroisoquinoline-1,6-dione.
What is the SMILES notation for (4aS,5S,8aR)-2-[(2-fluorophenyl)methyl]-7-isocyano-5-methyl-8a-phenyl-3,4,4a,5-tetrahydroisoquinoline-1,6-dione?
The canonical SMILES for (4aS,5S,8aR)-2-[(2-fluorophenyl)methyl]-7-isocyano-5-methyl-8a-phenyl-3,4,4a,5-tetrahydroisoquinoline-1,6-dione is [C-]#[N+]C1=C[C@]2(c3ccccc3)C(=O)N(Cc3ccccc3F)CC[C@H]2[C@H](C)C1=O.
What is the InChIKey of (4aS,5S,8aR)-2-[(2-fluorophenyl)methyl]-7-isocyano-5-methyl-8a-phenyl-3,4,4a,5-tetrahydroisoquinoline-1,6-dione?
The InChIKey is PVETVFJDCUKODS-TVVUZDRGSA-N. The full InChI is InChI=1S/C24H21FN2O2/c1-16-19-12-13-27(15-17-8-6-7-11-20(17)25)23(29)24(19,14-21(26-2)22(16)28)18-9-4-3-5-10-18/h3-11,14,16,19H,12-13,15H2,1H3/t16-,19-,24+/m0/s1.
What are the key properties of (4aS,5S,8aR)-2-[(2-fluorophenyl)methyl]-7-isocyano-5-methyl-8a-phenyl-3,4,4a,5-tetrahydroisoquinoline-1,6-dione?
(4aS,5S,8aR)-2-[(2-fluorophenyl)methyl]-7-isocyano-5-methyl-8a-phenyl-3,4,4a,5-tetrahydroisoquinoline-1,6-dione has a molecular weight of 388.44 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S,8aR)-2-[(2-fluorophenyl)methyl]-7-isocyano-5-methyl-8a-phenyl-3,4,4a,5-tetrahydroisoquinoline-1,6-dione is sourced from PubChem (CID 153279186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).