1-[13-(furan-2-yl)-4-(3-hydroxynaphthalen-2-yl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone

C25H18N4O4 — CID 4899128

IUPAC1-[13-(furan-2-yl)-4-(3-hydroxynaphthalen-2-yl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone
SMILESCC(=O)C1=C(C)Oc2ncn3nc(-c4cc5ccccc5cc4O)nc3c2C1c1ccco1
InChIInChI=1S/C25H18N4O4/c1-13(30)20-14(2)33-25-22(21(20)19-8-5-9-32-19)24-27-23(28-29(24)12-26-25)17-10-15-6-3-4-7-16(15)11-18(17)31/h3-12,21,31H,1-2H3
InChIKeyJQGJUPKMTKKPPJ-UHFFFAOYSA-N
MW438.44 g/mol
LogP4.63
Rot. Bonds3

About 1-[13-(furan-2-yl)-4-(3-hydroxynaphthalen-2-yl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone

1-[13-(furan-2-yl)-4-(3-hydroxynaphthalen-2-yl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone (PubChem CID 4899128) has the molecular formula C25H18N4O4 and a molecular weight of 438.44 g/mol. Its IUPAC name is 1-[13-(furan-2-yl)-4-(3-hydroxynaphthalen-2-yl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone.

Molecular Properties

Compound Name1-[13-(furan-2-yl)-4-(3-hydroxynaphthalen-2-yl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone
PubChem CID4899128
Molecular FormulaC25H18N4O4
Molecular Weight438.44 g/mol
Exact Mass438.13
IUPAC Name1-[13-(furan-2-yl)-4-(3-hydroxynaphthalen-2-yl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone
SMILESCC(=O)C1=C(C)Oc2ncn3nc(-c4cc5ccccc5cc4O)nc3c2C1c1ccco1
InChIInChI=1S/C25H18N4O4/c1-13(30)20-14(2)33-25-22(21(20)19-8-5-9-32-19)24-27-23(28-29(24)12-26-25)17-10-15-6-3-4-7-16(15)11-18(17)31/h3-12,21,31H,1-2H3
InChIKeyJQGJUPKMTKKPPJ-UHFFFAOYSA-N
XLogP4.63
TPSA102.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[13-(furan-2-yl)-4-(3-hydroxynaphthalen-2-yl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[13-(furan-2-yl)-4-(3-hydroxynaphthalen-2-yl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone?
The IUPAC name of 1-[13-(furan-2-yl)-4-(3-hydroxynaphthalen-2-yl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone (CID 4899128) is 1-[13-(furan-2-yl)-4-(3-hydroxynaphthalen-2-yl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone.
What is the SMILES notation for 1-[13-(furan-2-yl)-4-(3-hydroxynaphthalen-2-yl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone?
The canonical SMILES for 1-[13-(furan-2-yl)-4-(3-hydroxynaphthalen-2-yl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone is CC(=O)C1=C(C)Oc2ncn3nc(-c4cc5ccccc5cc4O)nc3c2C1c1ccco1.
What is the InChIKey of 1-[13-(furan-2-yl)-4-(3-hydroxynaphthalen-2-yl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone?
The InChIKey is JQGJUPKMTKKPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O4/c1-13(30)20-14(2)33-25-22(21(20)19-8-5-9-32-19)24-27-23(28-29(24)12-26-25)17-10-15-6-3-4-7-16(15)11-18(17)31/h3-12,21,31H,1-2H3.
What are the key properties of 1-[13-(furan-2-yl)-4-(3-hydroxynaphthalen-2-yl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone?
1-[13-(furan-2-yl)-4-(3-hydroxynaphthalen-2-yl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone has a molecular weight of 438.44 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[13-(furan-2-yl)-4-(3-hydroxynaphthalen-2-yl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone is sourced from PubChem (CID 4899128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).