[13-[(5-chloro-1,3-benzodioxol-4-yl)amino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]-cyclopentylmethanone

C23H23ClN4O3 — CID 46843819

IUPAC[13-[(5-chloro-1,3-benzodioxol-4-yl)amino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]-cyclopentylmethanone
SMILESO=C(C1CCCC1)N1CCc2[nH]c3nccc(Nc4c(Cl)ccc5c4OCO5)c3c2C1
InChIInChI=1S/C23H23ClN4O3/c24-15-5-6-18-21(31-12-30-18)20(15)26-17-7-9-25-22-19(17)14-11-28(10-8-16(14)27-22)23(29)13-3-1-2-4-13/h5-7,9,13H,1-4,8,10-12H2,(H2,25,26,27)
InChIKeyRRCLCQYUZCAXHR-UHFFFAOYSA-N
MW438.92 g/mol
LogP4.76
Rot. Bonds3

About [13-[(5-chloro-1,3-benzodioxol-4-yl)amino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]-cyclopentylmethanone

[13-[(5-chloro-1,3-benzodioxol-4-yl)amino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]-cyclopentylmethanone (PubChem CID 46843819) has the molecular formula C23H23ClN4O3 and a molecular weight of 438.92 g/mol. Its IUPAC name is [13-[(5-chloro-1,3-benzodioxol-4-yl)amino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]-cyclopentylmethanone.

Molecular Properties

Compound Name[13-[(5-chloro-1,3-benzodioxol-4-yl)amino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]-cyclopentylmethanone
PubChem CID46843819
Molecular FormulaC23H23ClN4O3
Molecular Weight438.92 g/mol
Exact Mass438.15
IUPAC Name[13-[(5-chloro-1,3-benzodioxol-4-yl)amino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]-cyclopentylmethanone
SMILESO=C(C1CCCC1)N1CCc2[nH]c3nccc(Nc4c(Cl)ccc5c4OCO5)c3c2C1
InChIInChI=1S/C23H23ClN4O3/c24-15-5-6-18-21(31-12-30-18)20(15)26-17-7-9-25-22-19(17)14-11-28(10-8-16(14)27-22)23(29)13-3-1-2-4-13/h5-7,9,13H,1-4,8,10-12H2,(H2,25,26,27)
InChIKeyRRCLCQYUZCAXHR-UHFFFAOYSA-N
XLogP4.76
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.92
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [13-[(5-chloro-1,3-benzodioxol-4-yl)amino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]-cyclopentylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [13-[(5-chloro-1,3-benzodioxol-4-yl)amino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]-cyclopentylmethanone?
The IUPAC name of [13-[(5-chloro-1,3-benzodioxol-4-yl)amino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]-cyclopentylmethanone (CID 46843819) is [13-[(5-chloro-1,3-benzodioxol-4-yl)amino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]-cyclopentylmethanone.
What is the SMILES notation for [13-[(5-chloro-1,3-benzodioxol-4-yl)amino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]-cyclopentylmethanone?
The canonical SMILES for [13-[(5-chloro-1,3-benzodioxol-4-yl)amino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]-cyclopentylmethanone is O=C(C1CCCC1)N1CCc2[nH]c3nccc(Nc4c(Cl)ccc5c4OCO5)c3c2C1.
What is the InChIKey of [13-[(5-chloro-1,3-benzodioxol-4-yl)amino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]-cyclopentylmethanone?
The InChIKey is RRCLCQYUZCAXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O3/c24-15-5-6-18-21(31-12-30-18)20(15)26-17-7-9-25-22-19(17)14-11-28(10-8-16(14)27-22)23(29)13-3-1-2-4-13/h5-7,9,13H,1-4,8,10-12H2,(H2,25,26,27).
What are the key properties of [13-[(5-chloro-1,3-benzodioxol-4-yl)amino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]-cyclopentylmethanone?
[13-[(5-chloro-1,3-benzodioxol-4-yl)amino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]-cyclopentylmethanone has a molecular weight of 438.92 g/mol, XLogP of 4.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [13-[(5-chloro-1,3-benzodioxol-4-yl)amino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]-cyclopentylmethanone is sourced from PubChem (CID 46843819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).