3-[2-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]-1,3-oxazolidin-2-one

C15H20N4O4 — CID 118777102

IUPAC3-[2-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]-1,3-oxazolidin-2-one
SMILESCc1nc2c(c(=O)n1C)CCN(C(=O)CN1CCOC1=O)CC2
InChIInChI=1S/C15H20N4O4/c1-10-16-12-4-6-18(5-3-11(12)14(21)17(10)2)13(20)9-19-7-8-23-15(19)22/h3-9H2,1-2H3
InChIKeyYKKBBIHRVRZXIG-UHFFFAOYSA-N
MW320.35 g/mol
LogP-0.53
Rot. Bonds2

About 3-[2-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]-1,3-oxazolidin-2-one

3-[2-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]-1,3-oxazolidin-2-one (PubChem CID 118777102) has the molecular formula C15H20N4O4 and a molecular weight of 320.35 g/mol. Its IUPAC name is 3-[2-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]-1,3-oxazolidin-2-one
PubChem CID118777102
Molecular FormulaC15H20N4O4
Molecular Weight320.35 g/mol
Exact Mass320.15
IUPAC Name3-[2-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]-1,3-oxazolidin-2-one
SMILESCc1nc2c(c(=O)n1C)CCN(C(=O)CN1CCOC1=O)CC2
InChIInChI=1S/C15H20N4O4/c1-10-16-12-4-6-18(5-3-11(12)14(21)17(10)2)13(20)9-19-7-8-23-15(19)22/h3-9H2,1-2H3
InChIKeyYKKBBIHRVRZXIG-UHFFFAOYSA-N
XLogP-0.53
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 5-0.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]-1,3-oxazolidin-2-one (CID 118777102) is 3-[2-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]-1,3-oxazolidin-2-one is Cc1nc2c(c(=O)n1C)CCN(C(=O)CN1CCOC1=O)CC2.
What is the InChIKey of 3-[2-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]-1,3-oxazolidin-2-one?
The InChIKey is YKKBBIHRVRZXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O4/c1-10-16-12-4-6-18(5-3-11(12)14(21)17(10)2)13(20)9-19-7-8-23-15(19)22/h3-9H2,1-2H3.
What are the key properties of 3-[2-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]-1,3-oxazolidin-2-one?
3-[2-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]-1,3-oxazolidin-2-one has a molecular weight of 320.35 g/mol, XLogP of -0.53, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 118777102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).