N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide

C28H25FN4O3 — CID 53010030

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc2ccnc(N3CCN(c4ccc(F)cc4)CC3)c2c1
InChIInChI=1S/C28H25FN4O3/c29-22-4-6-23(7-5-22)32-11-13-33(14-12-32)27-24-16-21(3-2-20(24)9-10-30-27)28(34)31-17-19-1-8-25-26(15-19)36-18-35-25/h1-10,15-16H,11-14,17-18H2,(H,31,34)
InChIKeyVYMXOXMJLJFMDR-UHFFFAOYSA-N
MW484.53 g/mol
LogP4.36
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide (PubChem CID 53010030) has the molecular formula C28H25FN4O3 and a molecular weight of 484.53 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide
PubChem CID53010030
Molecular FormulaC28H25FN4O3
Molecular Weight484.53 g/mol
Exact Mass484.19
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc2ccnc(N3CCN(c4ccc(F)cc4)CC3)c2c1
InChIInChI=1S/C28H25FN4O3/c29-22-4-6-23(7-5-22)32-11-13-33(14-12-32)27-24-16-21(3-2-20(24)9-10-30-27)28(34)31-17-19-1-8-25-26(15-19)36-18-35-25/h1-10,15-16H,11-14,17-18H2,(H,31,34)
InChIKeyVYMXOXMJLJFMDR-UHFFFAOYSA-N
XLogP4.36
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide (CID 53010030) is N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1ccc2ccnc(N3CCN(c4ccc(F)cc4)CC3)c2c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide?
The InChIKey is VYMXOXMJLJFMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O3/c29-22-4-6-23(7-5-22)32-11-13-33(14-12-32)27-24-16-21(3-2-20(24)9-10-30-27)28(34)31-17-19-1-8-25-26(15-19)36-18-35-25/h1-10,15-16H,11-14,17-18H2,(H,31,34).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide has a molecular weight of 484.53 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide is sourced from PubChem (CID 53010030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).