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

C29H27FN2O2 — CID 140551723

IUPACN,N-dibenzyl-5-(5-fluoro-6-methoxy-3-pyridinyl)-3,4-dihydro-2H-chromen-3-amine
SMILESCOc1ncc(-c2cccc3c2CC(N(Cc2ccccc2)Cc2ccccc2)CO3)cc1F
InChIInChI=1S/C29H27FN2O2/c1-33-29-27(30)15-23(17-31-29)25-13-8-14-28-26(25)16-24(20-34-28)32(18-21-9-4-2-5-10-21)19-22-11-6-3-7-12-22/h2-15,17,24H,16,18-20H2,1H3
InChIKeyVUYFGXNHUXCKJC-UHFFFAOYSA-N
MW454.55 g/mol
LogP5.90
Rot. Bonds7

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

N,N-dibenzyl-5-(5-fluoro-6-methoxy-3-pyridinyl)-3,4-dihydro-2H-chromen-3-amine (PubChem CID 140551723) has the molecular formula C29H27FN2O2 and a molecular weight of 454.55 g/mol. Its IUPAC name is N,N-dibenzyl-5-(5-fluoro-6-methoxy-3-pyridinyl)-3,4-dihydro-2H-chromen-3-amine.

Molecular Properties

Compound NameN,N-dibenzyl-5-(5-fluoro-6-methoxy-3-pyridinyl)-3,4-dihydro-2H-chromen-3-amine
PubChem CID140551723
Molecular FormulaC29H27FN2O2
Molecular Weight454.55 g/mol
Exact Mass454.21
IUPAC NameN,N-dibenzyl-5-(5-fluoro-6-methoxy-3-pyridinyl)-3,4-dihydro-2H-chromen-3-amine
SMILESCOc1ncc(-c2cccc3c2CC(N(Cc2ccccc2)Cc2ccccc2)CO3)cc1F
InChIInChI=1S/C29H27FN2O2/c1-33-29-27(30)15-23(17-31-29)25-13-8-14-28-26(25)16-24(20-34-28)32(18-21-9-4-2-5-10-21)19-22-11-6-3-7-12-22/h2-15,17,24H,16,18-20H2,1H3
InChIKeyVUYFGXNHUXCKJC-UHFFFAOYSA-N
XLogP5.90
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.55
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N,N-dibenzyl-5-(5-fluoro-6-methoxy-3-pyridinyl)-3,4-dihydro-2H-chromen-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-5-(5-fluoro-6-methoxy-3-pyridinyl)-3,4-dihydro-2H-chromen-3-amine?
The IUPAC name of N,N-dibenzyl-5-(5-fluoro-6-methoxy-3-pyridinyl)-3,4-dihydro-2H-chromen-3-amine (CID 140551723) is N,N-dibenzyl-5-(5-fluoro-6-methoxy-3-pyridinyl)-3,4-dihydro-2H-chromen-3-amine.
What is the SMILES notation for N,N-dibenzyl-5-(5-fluoro-6-methoxy-3-pyridinyl)-3,4-dihydro-2H-chromen-3-amine?
The canonical SMILES for N,N-dibenzyl-5-(5-fluoro-6-methoxy-3-pyridinyl)-3,4-dihydro-2H-chromen-3-amine is COc1ncc(-c2cccc3c2CC(N(Cc2ccccc2)Cc2ccccc2)CO3)cc1F.
What is the InChIKey of N,N-dibenzyl-5-(5-fluoro-6-methoxy-3-pyridinyl)-3,4-dihydro-2H-chromen-3-amine?
The InChIKey is VUYFGXNHUXCKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN2O2/c1-33-29-27(30)15-23(17-31-29)25-13-8-14-28-26(25)16-24(20-34-28)32(18-21-9-4-2-5-10-21)19-22-11-6-3-7-12-22/h2-15,17,24H,16,18-20H2,1H3.
What are the key properties of N,N-dibenzyl-5-(5-fluoro-6-methoxy-3-pyridinyl)-3,4-dihydro-2H-chromen-3-amine?
N,N-dibenzyl-5-(5-fluoro-6-methoxy-3-pyridinyl)-3,4-dihydro-2H-chromen-3-amine has a molecular weight of 454.55 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-5-(5-fluoro-6-methoxy-3-pyridinyl)-3,4-dihydro-2H-chromen-3-amine is sourced from PubChem (CID 140551723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).