7-(bicyclo[1.1.0]butane-1-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

C13H15N3O2 — CID 167980645

IUPAC7-(bicyclo[1.1.0]butane-1-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESO=C(N1CCc2nc[nH]c(=O)c2CC1)C12CC1C2
InChIInChI=1S/C13H15N3O2/c17-11-9-1-3-16(4-2-10(9)14-7-15-11)12(18)13-5-8(13)6-13/h7-8H,1-6H2,(H,14,15,17)
InChIKeyDTBNAFGWEUGDBF-UHFFFAOYSA-N
MW245.28 g/mol
LogP0.11
Rot. Bonds1

About 7-(bicyclo[1.1.0]butane-1-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

7-(bicyclo[1.1.0]butane-1-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 167980645) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 7-(bicyclo[1.1.0]butane-1-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name7-(bicyclo[1.1.0]butane-1-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID167980645
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name7-(bicyclo[1.1.0]butane-1-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESO=C(N1CCc2nc[nH]c(=O)c2CC1)C12CC1C2
InChIInChI=1S/C13H15N3O2/c17-11-9-1-3-16(4-2-10(9)14-7-15-11)12(18)13-5-8(13)6-13/h7-8H,1-6H2,(H,14,15,17)
InChIKeyDTBNAFGWEUGDBF-UHFFFAOYSA-N
XLogP0.11
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(bicyclo[1.1.0]butane-1-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 7-(bicyclo[1.1.0]butane-1-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 167980645) is 7-(bicyclo[1.1.0]butane-1-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 7-(bicyclo[1.1.0]butane-1-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 7-(bicyclo[1.1.0]butane-1-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is O=C(N1CCc2nc[nH]c(=O)c2CC1)C12CC1C2.
What is the InChIKey of 7-(bicyclo[1.1.0]butane-1-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is DTBNAFGWEUGDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c17-11-9-1-3-16(4-2-10(9)14-7-15-11)12(18)13-5-8(13)6-13/h7-8H,1-6H2,(H,14,15,17).
What are the key properties of 7-(bicyclo[1.1.0]butane-1-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
7-(bicyclo[1.1.0]butane-1-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 245.28 g/mol, XLogP of 0.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(bicyclo[1.1.0]butane-1-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 167980645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).