[4-[[2-(4-chlorophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone

C32H28ClFN4O — CID 121309727

IUPAC[4-[[2-(4-chlorophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
SMILESO=C(c1cccc(F)c1)N1CCCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1
InChIInChI=1S/C32H28ClFN4O/c33-27-13-10-24(11-14-27)31-29(38-21-26(12-15-30(38)35-31)23-6-2-1-3-7-23)22-36-16-5-17-37(19-18-36)32(39)25-8-4-9-28(34)20-25/h1-4,6-15,20-21H,5,16-19,22H2
InChIKeyVTNVDNJJEPDLRZ-UHFFFAOYSA-N
MW539.05 g/mol
LogP6.81
Rot. Bonds5

About [4-[[2-(4-chlorophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone

[4-[[2-(4-chlorophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone (PubChem CID 121309727) has the molecular formula C32H28ClFN4O and a molecular weight of 539.05 g/mol. Its IUPAC name is [4-[[2-(4-chlorophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-[[2-(4-chlorophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
PubChem CID121309727
Molecular FormulaC32H28ClFN4O
Molecular Weight539.05 g/mol
Exact Mass538.19
IUPAC Name[4-[[2-(4-chlorophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
SMILESO=C(c1cccc(F)c1)N1CCCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1
InChIInChI=1S/C32H28ClFN4O/c33-27-13-10-24(11-14-27)31-29(38-21-26(12-15-30(38)35-31)23-6-2-1-3-7-23)22-36-16-5-17-37(19-18-36)32(39)25-8-4-9-28(34)20-25/h1-4,6-15,20-21H,5,16-19,22H2
InChIKeyVTNVDNJJEPDLRZ-UHFFFAOYSA-N
XLogP6.81
TPSA40.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.05
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-(4-chlorophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [4-[[2-(4-chlorophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone (CID 121309727) is [4-[[2-(4-chlorophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [4-[[2-(4-chlorophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [4-[[2-(4-chlorophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone is O=C(c1cccc(F)c1)N1CCCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1.
What is the InChIKey of [4-[[2-(4-chlorophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone?
The InChIKey is VTNVDNJJEPDLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClFN4O/c33-27-13-10-24(11-14-27)31-29(38-21-26(12-15-30(38)35-31)23-6-2-1-3-7-23)22-36-16-5-17-37(19-18-36)32(39)25-8-4-9-28(34)20-25/h1-4,6-15,20-21H,5,16-19,22H2.
What are the key properties of [4-[[2-(4-chlorophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone?
[4-[[2-(4-chlorophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone has a molecular weight of 539.05 g/mol, XLogP of 6.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(4-chlorophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 121309727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).