1-[[[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]amino]methyl]benzo[f]chromen-3-one

C26H26N2O2 — CID 9263113

IUPAC1-[[[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]amino]methyl]benzo[f]chromen-3-one
SMILESO=c1cc(CNC[C@@H](c2ccccc2)N2CCCC2)c2c(ccc3ccccc32)o1
InChIInChI=1S/C26H26N2O2/c29-25-16-21(26-22-11-5-4-8-19(22)12-13-24(26)30-25)17-27-18-23(28-14-6-7-15-28)20-9-2-1-3-10-20/h1-5,8-13,16,23,27H,6-7,14-15,17-18H2/t23-/m0/s1
InChIKeyDECFZMNZJMVDSU-QHCPKHFHSA-N
MW398.51 g/mol
LogP4.87
Rot. Bonds6

About 1-[[[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]amino]methyl]benzo[f]chromen-3-one

1-[[[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]amino]methyl]benzo[f]chromen-3-one (PubChem CID 9263113) has the molecular formula C26H26N2O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 1-[[[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]amino]methyl]benzo[f]chromen-3-one.

Molecular Properties

Compound Name1-[[[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]amino]methyl]benzo[f]chromen-3-one
PubChem CID9263113
Molecular FormulaC26H26N2O2
Molecular Weight398.51 g/mol
Exact Mass398.20
IUPAC Name1-[[[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]amino]methyl]benzo[f]chromen-3-one
SMILESO=c1cc(CNC[C@@H](c2ccccc2)N2CCCC2)c2c(ccc3ccccc32)o1
InChIInChI=1S/C26H26N2O2/c29-25-16-21(26-22-11-5-4-8-19(22)12-13-24(26)30-25)17-27-18-23(28-14-6-7-15-28)20-9-2-1-3-10-20/h1-5,8-13,16,23,27H,6-7,14-15,17-18H2/t23-/m0/s1
InChIKeyDECFZMNZJMVDSU-QHCPKHFHSA-N
XLogP4.87
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-[[[(2S)-2-hydroxy-2-phenylethyl]amino]methyl]benzo[f]chromen-3-one
CID 9265729
1-[[(2-morpholin-4-yl-2-thiophen-2-ylethyl)amino]methyl]benzo[f]chromen-3-one
CID 84967087
4-[[[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]-6,7-dimethylchromen-2-one
CID 9256891
1-[[(4-fluorophenyl)methylamino]methyl]benzo[f]chromen-3-one
CID 9256557
1-[[3-(dimethylamino)propylamino]methyl]benzo[f]chromen-3-one
CID 4858068
4-[[[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methyl]-7,8-dimethylchromen-2-one
CID 9466796
1-[[3-(tert-butylamino)propylamino]methyl]benzo[f]chromen-3-one
CID 9262898
methyl 4-[(3-oxobenzo[f]chromen-1-yl)methylamino]butanoate
CID 9262893
(3-oxobenzo[f]chromen-1-yl)methyl pyrrolidine-1-carbodithioate
CID 4857403
1-(pyrrolidin-1-ium-1-ylmethyl)benzo[f]chromen-3-one
CID 8901538
1-[(4-hydroxyanilino)methyl]benzo[f]chromen-3-one
CID 11347662
7-methyl-6-propan-2-yl-4-[[[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]amino]methyl]chromen-2-one
CID 9263164

Frequently Asked Questions

What is the IUPAC name of 1-[[[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]amino]methyl]benzo[f]chromen-3-one?
The IUPAC name of 1-[[[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]amino]methyl]benzo[f]chromen-3-one (CID 9263113) is 1-[[[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]amino]methyl]benzo[f]chromen-3-one.
What is the SMILES notation for 1-[[[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]amino]methyl]benzo[f]chromen-3-one?
The canonical SMILES for 1-[[[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]amino]methyl]benzo[f]chromen-3-one is O=c1cc(CNC[C@@H](c2ccccc2)N2CCCC2)c2c(ccc3ccccc32)o1.
What is the InChIKey of 1-[[[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]amino]methyl]benzo[f]chromen-3-one?
The InChIKey is DECFZMNZJMVDSU-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H26N2O2/c29-25-16-21(26-22-11-5-4-8-19(22)12-13-24(26)30-25)17-27-18-23(28-14-6-7-15-28)20-9-2-1-3-10-20/h1-5,8-13,16,23,27H,6-7,14-15,17-18H2/t23-/m0/s1.
What are the key properties of 1-[[[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]amino]methyl]benzo[f]chromen-3-one?
1-[[[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]amino]methyl]benzo[f]chromen-3-one has a molecular weight of 398.51 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]amino]methyl]benzo[f]chromen-3-one is sourced from PubChem (CID 9263113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).