(3S)-N,N-dibenzyl-5-(6-fluoro-3-pyridinyl)-3,4-dihydro-2H-chromen-3-amine

C28H25FN2O — CID 25114687

IUPAC(3S)-N,N-dibenzyl-5-(6-fluoro-3-pyridinyl)-3,4-dihydro-2H-chromen-3-amine
SMILESFc1ccc(-c2cccc3c2C[C@H](N(Cc2ccccc2)Cc2ccccc2)CO3)cn1
InChIInChI=1S/C28H25FN2O/c29-28-15-14-23(17-30-28)25-12-7-13-27-26(25)16-24(20-32-27)31(18-21-8-3-1-4-9-21)19-22-10-5-2-6-11-22/h1-15,17,24H,16,18-20H2/t24-/m0/s1
InChIKeyDMOQVIRLQOCKQY-DEOSSOPVSA-N
MW424.52 g/mol
LogP5.89
Rot. Bonds6

About (3S)-N,N-dibenzyl-5-(6-fluoro-3-pyridinyl)-3,4-dihydro-2H-chromen-3-amine

(3S)-N,N-dibenzyl-5-(6-fluoro-3-pyridinyl)-3,4-dihydro-2H-chromen-3-amine (PubChem CID 25114687) has the molecular formula C28H25FN2O and a molecular weight of 424.52 g/mol. Its IUPAC name is (3S)-N,N-dibenzyl-5-(6-fluoro-3-pyridinyl)-3,4-dihydro-2H-chromen-3-amine.

Molecular Properties

Compound Name(3S)-N,N-dibenzyl-5-(6-fluoro-3-pyridinyl)-3,4-dihydro-2H-chromen-3-amine
PubChem CID25114687
Molecular FormulaC28H25FN2O
Molecular Weight424.52 g/mol
Exact Mass424.20
IUPAC Name(3S)-N,N-dibenzyl-5-(6-fluoro-3-pyridinyl)-3,4-dihydro-2H-chromen-3-amine
SMILESFc1ccc(-c2cccc3c2C[C@H](N(Cc2ccccc2)Cc2ccccc2)CO3)cn1
InChIInChI=1S/C28H25FN2O/c29-28-15-14-23(17-30-28)25-12-7-13-27-26(25)16-24(20-32-27)31(18-21-8-3-1-4-9-21)19-22-10-5-2-6-11-22/h1-15,17,24H,16,18-20H2/t24-/m0/s1
InChIKeyDMOQVIRLQOCKQY-DEOSSOPVSA-N
XLogP5.89
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.52
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-N,N-dibenzyl-5-(6-fluoro-3-pyridinyl)-3,4-dihydro-2H-chromen-3-amine?
The IUPAC name of (3S)-N,N-dibenzyl-5-(6-fluoro-3-pyridinyl)-3,4-dihydro-2H-chromen-3-amine (CID 25114687) is (3S)-N,N-dibenzyl-5-(6-fluoro-3-pyridinyl)-3,4-dihydro-2H-chromen-3-amine.
What is the SMILES notation for (3S)-N,N-dibenzyl-5-(6-fluoro-3-pyridinyl)-3,4-dihydro-2H-chromen-3-amine?
The canonical SMILES for (3S)-N,N-dibenzyl-5-(6-fluoro-3-pyridinyl)-3,4-dihydro-2H-chromen-3-amine is Fc1ccc(-c2cccc3c2C[C@H](N(Cc2ccccc2)Cc2ccccc2)CO3)cn1.
What is the InChIKey of (3S)-N,N-dibenzyl-5-(6-fluoro-3-pyridinyl)-3,4-dihydro-2H-chromen-3-amine?
The InChIKey is DMOQVIRLQOCKQY-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H25FN2O/c29-28-15-14-23(17-30-28)25-12-7-13-27-26(25)16-24(20-32-27)31(18-21-8-3-1-4-9-21)19-22-10-5-2-6-11-22/h1-15,17,24H,16,18-20H2/t24-/m0/s1.
What are the key properties of (3S)-N,N-dibenzyl-5-(6-fluoro-3-pyridinyl)-3,4-dihydro-2H-chromen-3-amine?
(3S)-N,N-dibenzyl-5-(6-fluoro-3-pyridinyl)-3,4-dihydro-2H-chromen-3-amine has a molecular weight of 424.52 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N,N-dibenzyl-5-(6-fluoro-3-pyridinyl)-3,4-dihydro-2H-chromen-3-amine is sourced from PubChem (CID 25114687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).