1-[4-(3-phenyl-8-piperidin-1-ylbenzo[f]chromen-3-yl)phenyl]azepane

C36H38N2O — CID 69137892

IUPAC1-[4-(3-phenyl-8-piperidin-1-ylbenzo[f]chromen-3-yl)phenyl]azepane
SMILESC1=CC(c2ccccc2)(c2ccc(N3CCCCCC3)cc2)Oc2ccc3cc(N4CCCCC4)ccc3c21
InChIInChI=1S/C36H38N2O/c1-2-8-24-37(23-7-1)31-16-14-30(15-17-31)36(29-11-5-3-6-12-29)22-21-34-33-19-18-32(38-25-9-4-10-26-38)27-28(33)13-20-35(34)39-36/h3,5-6,11-22,27H,1-2,4,7-10,23-26H2
InChIKeyRIFIUEACUCKCGO-UHFFFAOYSA-N
MW514.71 g/mol
LogP8.56
Rot. Bonds4

About 1-[4-(3-phenyl-8-piperidin-1-ylbenzo[f]chromen-3-yl)phenyl]azepane

1-[4-(3-phenyl-8-piperidin-1-ylbenzo[f]chromen-3-yl)phenyl]azepane (PubChem CID 69137892) has the molecular formula C36H38N2O and a molecular weight of 514.71 g/mol. Its IUPAC name is 1-[4-(3-phenyl-8-piperidin-1-ylbenzo[f]chromen-3-yl)phenyl]azepane.

Molecular Properties

Compound Name1-[4-(3-phenyl-8-piperidin-1-ylbenzo[f]chromen-3-yl)phenyl]azepane
PubChem CID69137892
Molecular FormulaC36H38N2O
Molecular Weight514.71 g/mol
Exact Mass514.30
IUPAC Name1-[4-(3-phenyl-8-piperidin-1-ylbenzo[f]chromen-3-yl)phenyl]azepane
SMILESC1=CC(c2ccccc2)(c2ccc(N3CCCCCC3)cc2)Oc2ccc3cc(N4CCCCC4)ccc3c21
InChIInChI=1S/C36H38N2O/c1-2-8-24-37(23-7-1)31-16-14-30(15-17-31)36(29-11-5-3-6-12-29)22-21-34-33-19-18-32(38-25-9-4-10-26-38)27-28(33)13-20-35(34)39-36/h3,5-6,11-22,27H,1-2,4,7-10,23-26H2
InChIKeyRIFIUEACUCKCGO-UHFFFAOYSA-N
XLogP8.56
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.71
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

3-[4-(azepan-1-yl)phenyl]-N,N,3-triphenylbenzo[f]chromen-8-amine
CID 22277973
1-methyl-1-[4-(3-phenyl-8-piperidin-1-ylbenzo[f]chromen-3-yl)phenyl]-1,4-diazepan-1-ium
CID 69138943
6-[3,3-bis(4-piperidin-1-ylphenyl)benzo[f]chromen-8-yl]-2,3-dihydrothiochromen-4-one
CID 170414410
buta-1,3-dien-2-ol;1-[4-[3,3,10-tris(4-pyrrolidin-1-ylphenyl)chromeno[5,6-f]chromen-10-yl]phenyl]pyrrolidine
CID 169103827
4-[3-(4-methylphenyl)-3-(4-piperidin-1-ylphenyl)benzo[f]chromen-6-yl]morpholine
CID 23514747
1-methoxy-8-phenyl-8-(4-piperidin-1-ylphenyl)-3-pyren-1-ylpyrano[3,2-f]quinazoline
CID 146553392
4-(2,2-diphenylchromen-6-yl)morpholine
CID 102389036
1-[4-[6-(4-bromophenyl)-8,9-dimethoxy-3-phenylbenzo[f]chromen-3-yl]phenyl]pyrrolidine
CID 59188708
methyl 2-[9-(dimethylamino)-2-phenyl-2-(4-piperidin-1-ylphenyl)benzo[h]chromen-5-yl]acetate
CID 71129843
8-methoxy-3-phenyl-3-(4-phenylphenyl)benzo[f]chromene
CID 15331134
8-methoxy-3-naphthalen-2-yl-3-phenylbenzo[f]chromene
CID 139692008
8-[1,2-bis(1,3-benzodithiol-2-ylidene)-2-(3,3-diphenylbenzo[f]chromen-8-yl)ethyl]-3,3-diphenylbenzo[f]chromene
CID 101369749

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-phenyl-8-piperidin-1-ylbenzo[f]chromen-3-yl)phenyl]azepane?
The IUPAC name of 1-[4-(3-phenyl-8-piperidin-1-ylbenzo[f]chromen-3-yl)phenyl]azepane (CID 69137892) is 1-[4-(3-phenyl-8-piperidin-1-ylbenzo[f]chromen-3-yl)phenyl]azepane.
What is the SMILES notation for 1-[4-(3-phenyl-8-piperidin-1-ylbenzo[f]chromen-3-yl)phenyl]azepane?
The canonical SMILES for 1-[4-(3-phenyl-8-piperidin-1-ylbenzo[f]chromen-3-yl)phenyl]azepane is C1=CC(c2ccccc2)(c2ccc(N3CCCCCC3)cc2)Oc2ccc3cc(N4CCCCC4)ccc3c21.
What is the InChIKey of 1-[4-(3-phenyl-8-piperidin-1-ylbenzo[f]chromen-3-yl)phenyl]azepane?
The InChIKey is RIFIUEACUCKCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N2O/c1-2-8-24-37(23-7-1)31-16-14-30(15-17-31)36(29-11-5-3-6-12-29)22-21-34-33-19-18-32(38-25-9-4-10-26-38)27-28(33)13-20-35(34)39-36/h3,5-6,11-22,27H,1-2,4,7-10,23-26H2.
What are the key properties of 1-[4-(3-phenyl-8-piperidin-1-ylbenzo[f]chromen-3-yl)phenyl]azepane?
1-[4-(3-phenyl-8-piperidin-1-ylbenzo[f]chromen-3-yl)phenyl]azepane has a molecular weight of 514.71 g/mol, XLogP of 8.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-phenyl-8-piperidin-1-ylbenzo[f]chromen-3-yl)phenyl]azepane is sourced from PubChem (CID 69137892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).