7-[2-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one

C18H26N4O2 — CID 50967554

IUPAC7-[2-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
SMILESCc1nc2c(c(=O)n1C)CCN(C(=O)CN1C[C@@H]3CC[C@@H]1C3)CC2
InChIInChI=1S/C18H26N4O2/c1-12-19-16-6-8-21(7-5-15(16)18(24)20(12)2)17(23)11-22-10-13-3-4-14(22)9-13/h13-14H,3-11H2,1-2H3/t13-,14-/m1/s1
InChIKeyFZTGODXQMNFBDA-ZIAGYGMSSA-N
MW330.43 g/mol
LogP0.50
Rot. Bonds2

About 7-[2-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one

7-[2-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one (PubChem CID 50967554) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 7-[2-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name7-[2-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
PubChem CID50967554
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Name7-[2-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
SMILESCc1nc2c(c(=O)n1C)CCN(C(=O)CN1C[C@@H]3CC[C@@H]1C3)CC2
InChIInChI=1S/C18H26N4O2/c1-12-19-16-6-8-21(7-5-15(16)18(24)20(12)2)17(23)11-22-10-13-3-4-14(22)9-13/h13-14H,3-11H2,1-2H3/t13-,14-/m1/s1
InChIKeyFZTGODXQMNFBDA-ZIAGYGMSSA-N
XLogP0.50
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-[2-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The IUPAC name of 7-[2-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one (CID 50967554) is 7-[2-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 7-[2-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 7-[2-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one is Cc1nc2c(c(=O)n1C)CCN(C(=O)CN1C[C@@H]3CC[C@@H]1C3)CC2.
What is the InChIKey of 7-[2-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The InChIKey is FZTGODXQMNFBDA-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H26N4O2/c1-12-19-16-6-8-21(7-5-15(16)18(24)20(12)2)17(23)11-22-10-13-3-4-14(22)9-13/h13-14H,3-11H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of 7-[2-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
7-[2-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one has a molecular weight of 330.43 g/mol, XLogP of 0.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 50967554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).