3,4-dipropyl-7,8,9,10-tetrahydro-[1,3]diazepino[2,1-f]purin-5-one

C15H23N5O — CID 10613420

IUPAC3,4-dipropyl-7,8,9,10-tetrahydro-[1,3]diazepino[2,1-f]purin-5-one
SMILESCCCN1C(=O)N2CCCCN=C2c2ncn(CCC)c21
InChIInChI=1S/C15H23N5O/c1-3-8-18-11-17-12-13-16-7-5-6-10-19(13)15(21)20(9-4-2)14(12)18/h11H,3-10H2,1-2H3
InChIKeyMJMHIAXKVKFJNP-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.49
Rot. Bonds4

About 3,4-dipropyl-7,8,9,10-tetrahydro-[1,3]diazepino[2,1-f]purin-5-one

3,4-dipropyl-7,8,9,10-tetrahydro-[1,3]diazepino[2,1-f]purin-5-one (PubChem CID 10613420) has the molecular formula C15H23N5O and a molecular weight of 289.38 g/mol. Its IUPAC name is 3,4-dipropyl-7,8,9,10-tetrahydro-[1,3]diazepino[2,1-f]purin-5-one.

Molecular Properties

Compound Name3,4-dipropyl-7,8,9,10-tetrahydro-[1,3]diazepino[2,1-f]purin-5-one
PubChem CID10613420
Molecular FormulaC15H23N5O
Molecular Weight289.38 g/mol
Exact Mass289.19
IUPAC Name3,4-dipropyl-7,8,9,10-tetrahydro-[1,3]diazepino[2,1-f]purin-5-one
SMILESCCCN1C(=O)N2CCCCN=C2c2ncn(CCC)c21
InChIInChI=1S/C15H23N5O/c1-3-8-18-11-17-12-13-16-7-5-6-10-19(13)15(21)20(9-4-2)14(12)18/h11H,3-10H2,1-2H3
InChIKeyMJMHIAXKVKFJNP-UHFFFAOYSA-N
XLogP2.49
TPSA53.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dipropyl-7,8,9,10-tetrahydro-[1,3]diazepino[2,1-f]purin-5-one?
The IUPAC name of 3,4-dipropyl-7,8,9,10-tetrahydro-[1,3]diazepino[2,1-f]purin-5-one (CID 10613420) is 3,4-dipropyl-7,8,9,10-tetrahydro-[1,3]diazepino[2,1-f]purin-5-one.
What is the SMILES notation for 3,4-dipropyl-7,8,9,10-tetrahydro-[1,3]diazepino[2,1-f]purin-5-one?
The canonical SMILES for 3,4-dipropyl-7,8,9,10-tetrahydro-[1,3]diazepino[2,1-f]purin-5-one is CCCN1C(=O)N2CCCCN=C2c2ncn(CCC)c21.
What is the InChIKey of 3,4-dipropyl-7,8,9,10-tetrahydro-[1,3]diazepino[2,1-f]purin-5-one?
The InChIKey is MJMHIAXKVKFJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O/c1-3-8-18-11-17-12-13-16-7-5-6-10-19(13)15(21)20(9-4-2)14(12)18/h11H,3-10H2,1-2H3.
What are the key properties of 3,4-dipropyl-7,8,9,10-tetrahydro-[1,3]diazepino[2,1-f]purin-5-one?
3,4-dipropyl-7,8,9,10-tetrahydro-[1,3]diazepino[2,1-f]purin-5-one has a molecular weight of 289.38 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dipropyl-7,8,9,10-tetrahydro-[1,3]diazepino[2,1-f]purin-5-one is sourced from PubChem (CID 10613420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).