[8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl] N-[2-[[(4-fluorophenyl)-hydroxymethyl]-methylamino]ethyl]-N-(3-morpholin-4-ylpropyl)carbamate

C42H45FN6O5 — CID 123330255

IUPAC[8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl] N-[2-[[(4-fluorophenyl)-hydroxymethyl]-methylamino]ethyl]-N-(3-morpholin-4-ylpropyl)carbamate
SMILESCN(CCN(CCCN1CCOCC1)C(=O)Oc1c(Cc2ccco2)nc2c(Cc3ccccc3)nc(-c3ccccc3)cn12)C(O)c1ccc(F)cc1
InChIInChI=1S/C42H45FN6O5/c1-46(40(50)33-15-17-34(43)18-16-33)21-22-48(20-9-19-47-23-26-52-27-24-47)42(51)54-41-37(29-35-14-8-25-53-35)45-39-36(28-31-10-4-2-5-11-31)44-38(30-49(39)41)32-12-6-3-7-13-32/h2-8,10-18,25,30,40,50H,9,19-24,26-29H2,1H3
InChIKeySZBQXKLIYLQAOX-UHFFFAOYSA-N
MW732.86 g/mol
LogP6.46
Rot. Bonds15

About [8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl] N-[2-[[(4-fluorophenyl)-hydroxymethyl]-methylamino]ethyl]-N-(3-morpholin-4-ylpropyl)carbamate

[8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl] N-[2-[[(4-fluorophenyl)-hydroxymethyl]-methylamino]ethyl]-N-(3-morpholin-4-ylpropyl)carbamate (PubChem CID 123330255) has the molecular formula C42H45FN6O5 and a molecular weight of 732.86 g/mol. Its IUPAC name is [8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl] N-[2-[[(4-fluorophenyl)-hydroxymethyl]-methylamino]ethyl]-N-(3-morpholin-4-ylpropyl)carbamate.

Molecular Properties

Compound Name[8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl] N-[2-[[(4-fluorophenyl)-hydroxymethyl]-methylamino]ethyl]-N-(3-morpholin-4-ylpropyl)carbamate
PubChem CID123330255
Molecular FormulaC42H45FN6O5
Molecular Weight732.86 g/mol
Exact Mass732.34
IUPAC Name[8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl] N-[2-[[(4-fluorophenyl)-hydroxymethyl]-methylamino]ethyl]-N-(3-morpholin-4-ylpropyl)carbamate
SMILESCN(CCN(CCCN1CCOCC1)C(=O)Oc1c(Cc2ccco2)nc2c(Cc3ccccc3)nc(-c3ccccc3)cn12)C(O)c1ccc(F)cc1
InChIInChI=1S/C42H45FN6O5/c1-46(40(50)33-15-17-34(43)18-16-33)21-22-48(20-9-19-47-23-26-52-27-24-47)42(51)54-41-37(29-35-14-8-25-53-35)45-39-36(28-31-10-4-2-5-11-31)44-38(30-49(39)41)32-12-6-3-7-13-32/h2-8,10-18,25,30,40,50H,9,19-24,26-29H2,1H3
InChIKeySZBQXKLIYLQAOX-UHFFFAOYSA-N
XLogP6.46
TPSA108.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.86
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl] N-[2-[[(4-fluorophenyl)-hydroxymethyl]-methylamino]ethyl]-N-(3-morpholin-4-ylpropyl)carbamate?
The IUPAC name of [8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl] N-[2-[[(4-fluorophenyl)-hydroxymethyl]-methylamino]ethyl]-N-(3-morpholin-4-ylpropyl)carbamate (CID 123330255) is [8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl] N-[2-[[(4-fluorophenyl)-hydroxymethyl]-methylamino]ethyl]-N-(3-morpholin-4-ylpropyl)carbamate.
What is the SMILES notation for [8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl] N-[2-[[(4-fluorophenyl)-hydroxymethyl]-methylamino]ethyl]-N-(3-morpholin-4-ylpropyl)carbamate?
The canonical SMILES for [8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl] N-[2-[[(4-fluorophenyl)-hydroxymethyl]-methylamino]ethyl]-N-(3-morpholin-4-ylpropyl)carbamate is CN(CCN(CCCN1CCOCC1)C(=O)Oc1c(Cc2ccco2)nc2c(Cc3ccccc3)nc(-c3ccccc3)cn12)C(O)c1ccc(F)cc1.
What is the InChIKey of [8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl] N-[2-[[(4-fluorophenyl)-hydroxymethyl]-methylamino]ethyl]-N-(3-morpholin-4-ylpropyl)carbamate?
The InChIKey is SZBQXKLIYLQAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45FN6O5/c1-46(40(50)33-15-17-34(43)18-16-33)21-22-48(20-9-19-47-23-26-52-27-24-47)42(51)54-41-37(29-35-14-8-25-53-35)45-39-36(28-31-10-4-2-5-11-31)44-38(30-49(39)41)32-12-6-3-7-13-32/h2-8,10-18,25,30,40,50H,9,19-24,26-29H2,1H3.
What are the key properties of [8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl] N-[2-[[(4-fluorophenyl)-hydroxymethyl]-methylamino]ethyl]-N-(3-morpholin-4-ylpropyl)carbamate?
[8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl] N-[2-[[(4-fluorophenyl)-hydroxymethyl]-methylamino]ethyl]-N-(3-morpholin-4-ylpropyl)carbamate has a molecular weight of 732.86 g/mol, XLogP of 6.46, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl] N-[2-[[(4-fluorophenyl)-hydroxymethyl]-methylamino]ethyl]-N-(3-morpholin-4-ylpropyl)carbamate is sourced from PubChem (CID 123330255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).