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

C42H43FN6O5 — CID 118260713

IUPAC[8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl] N-[2-[(4-fluorobenzoyl)-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/C42H43FN6O5/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/h2-8,10-18,25,30H,9,19-24,26-29H2,1H3
InChIKeyVLTYTFZZANFIJA-UHFFFAOYSA-N
MW730.84 g/mol
LogP6.61
Rot. Bonds14

About [8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl] N-[2-[(4-fluorobenzoyl)-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-fluorobenzoyl)-methylamino]ethyl]-N-(3-morpholin-4-ylpropyl)carbamate (PubChem CID 118260713) has the molecular formula C42H43FN6O5 and a molecular weight of 730.84 g/mol. Its IUPAC name is [8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl] N-[2-[(4-fluorobenzoyl)-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-fluorobenzoyl)-methylamino]ethyl]-N-(3-morpholin-4-ylpropyl)carbamate
PubChem CID118260713
Molecular FormulaC42H43FN6O5
Molecular Weight730.84 g/mol
Exact Mass730.33
IUPAC Name[8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl] N-[2-[(4-fluorobenzoyl)-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/C42H43FN6O5/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/h2-8,10-18,25,30H,9,19-24,26-29H2,1H3
InChIKeyVLTYTFZZANFIJA-UHFFFAOYSA-N
XLogP6.61
TPSA105.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.84
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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-fluorobenzoyl)-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-fluorobenzoyl)-methylamino]ethyl]-N-(3-morpholin-4-ylpropyl)carbamate (CID 118260713) is [8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl] N-[2-[(4-fluorobenzoyl)-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-fluorobenzoyl)-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-fluorobenzoyl)-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-fluorobenzoyl)-methylamino]ethyl]-N-(3-morpholin-4-ylpropyl)carbamate?
The InChIKey is VLTYTFZZANFIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43FN6O5/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/h2-8,10-18,25,30H,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-fluorobenzoyl)-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-fluorobenzoyl)-methylamino]ethyl]-N-(3-morpholin-4-ylpropyl)carbamate has a molecular weight of 730.84 g/mol, XLogP of 6.61, 14 rotatable bonds, 0 hydrogen bond donors, and 9 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-fluorobenzoyl)-methylamino]ethyl]-N-(3-morpholin-4-ylpropyl)carbamate is sourced from PubChem (CID 118260713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).