10-(4-chlorophenyl)-1,4a,5,5a,6,7,8,9,9a,10a-decahydrobenzo[g]pteridine-2,4-dione

C16H19ClN4O2 — CID 72726258

IUPAC10-(4-chlorophenyl)-1,4a,5,5a,6,7,8,9,9a,10a-decahydrobenzo[g]pteridine-2,4-dione
SMILESO=C1NC(=O)C2NC3CCCCC3N(c3ccc(Cl)cc3)C2N1
InChIInChI=1S/C16H19ClN4O2/c17-9-5-7-10(8-6-9)21-12-4-2-1-3-11(12)18-13-14(21)19-16(23)20-15(13)22/h5-8,11-14,18H,1-4H2,(H2,19,20,22,23)
InChIKeyIHUXPTIISOQUAR-UHFFFAOYSA-N
MW334.81 g/mol
LogP1.59
Rot. Bonds1

About 10-(4-chlorophenyl)-1,4a,5,5a,6,7,8,9,9a,10a-decahydrobenzo[g]pteridine-2,4-dione

10-(4-chlorophenyl)-1,4a,5,5a,6,7,8,9,9a,10a-decahydrobenzo[g]pteridine-2,4-dione (PubChem CID 72726258) has the molecular formula C16H19ClN4O2 and a molecular weight of 334.81 g/mol. Its IUPAC name is 10-(4-chlorophenyl)-1,4a,5,5a,6,7,8,9,9a,10a-decahydrobenzo[g]pteridine-2,4-dione.

Molecular Properties

Compound Name10-(4-chlorophenyl)-1,4a,5,5a,6,7,8,9,9a,10a-decahydrobenzo[g]pteridine-2,4-dione
PubChem CID72726258
Molecular FormulaC16H19ClN4O2
Molecular Weight334.81 g/mol
Exact Mass334.12
IUPAC Name10-(4-chlorophenyl)-1,4a,5,5a,6,7,8,9,9a,10a-decahydrobenzo[g]pteridine-2,4-dione
SMILESO=C1NC(=O)C2NC3CCCCC3N(c3ccc(Cl)cc3)C2N1
InChIInChI=1S/C16H19ClN4O2/c17-9-5-7-10(8-6-9)21-12-4-2-1-3-11(12)18-13-14(21)19-16(23)20-15(13)22/h5-8,11-14,18H,1-4H2,(H2,19,20,22,23)
InChIKeyIHUXPTIISOQUAR-UHFFFAOYSA-N
XLogP1.59
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.81
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10-(4-chlorophenyl)-1,4a,5,5a,6,7,8,9,9a,10a-decahydrobenzo[g]pteridine-2,4-dione?
The IUPAC name of 10-(4-chlorophenyl)-1,4a,5,5a,6,7,8,9,9a,10a-decahydrobenzo[g]pteridine-2,4-dione (CID 72726258) is 10-(4-chlorophenyl)-1,4a,5,5a,6,7,8,9,9a,10a-decahydrobenzo[g]pteridine-2,4-dione.
What is the SMILES notation for 10-(4-chlorophenyl)-1,4a,5,5a,6,7,8,9,9a,10a-decahydrobenzo[g]pteridine-2,4-dione?
The canonical SMILES for 10-(4-chlorophenyl)-1,4a,5,5a,6,7,8,9,9a,10a-decahydrobenzo[g]pteridine-2,4-dione is O=C1NC(=O)C2NC3CCCCC3N(c3ccc(Cl)cc3)C2N1.
What is the InChIKey of 10-(4-chlorophenyl)-1,4a,5,5a,6,7,8,9,9a,10a-decahydrobenzo[g]pteridine-2,4-dione?
The InChIKey is IHUXPTIISOQUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O2/c17-9-5-7-10(8-6-9)21-12-4-2-1-3-11(12)18-13-14(21)19-16(23)20-15(13)22/h5-8,11-14,18H,1-4H2,(H2,19,20,22,23).
What are the key properties of 10-(4-chlorophenyl)-1,4a,5,5a,6,7,8,9,9a,10a-decahydrobenzo[g]pteridine-2,4-dione?
10-(4-chlorophenyl)-1,4a,5,5a,6,7,8,9,9a,10a-decahydrobenzo[g]pteridine-2,4-dione has a molecular weight of 334.81 g/mol, XLogP of 1.59, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-chlorophenyl)-1,4a,5,5a,6,7,8,9,9a,10a-decahydrobenzo[g]pteridine-2,4-dione is sourced from PubChem (CID 72726258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).