3-(azepan-3-yl)-5-methoxy-1-methylquinazoline-2,4-dione

C16H21N3O3 — CID 117262138

IUPAC3-(azepan-3-yl)-5-methoxy-1-methylquinazoline-2,4-dione
SMILESCOc1cccc2c1c(=O)n(C1CCCCNC1)c(=O)n2C
InChIInChI=1S/C16H21N3O3/c1-18-12-7-5-8-13(22-2)14(12)15(20)19(16(18)21)11-6-3-4-9-17-10-11/h5,7-8,11,17H,3-4,6,9-10H2,1-2H3
InChIKeyKWOIDHQJBKDMHU-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.02
Rot. Bonds2

About 3-(azepan-3-yl)-5-methoxy-1-methylquinazoline-2,4-dione

3-(azepan-3-yl)-5-methoxy-1-methylquinazoline-2,4-dione (PubChem CID 117262138) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 3-(azepan-3-yl)-5-methoxy-1-methylquinazoline-2,4-dione.

Molecular Properties

Compound Name3-(azepan-3-yl)-5-methoxy-1-methylquinazoline-2,4-dione
PubChem CID117262138
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name3-(azepan-3-yl)-5-methoxy-1-methylquinazoline-2,4-dione
SMILESCOc1cccc2c1c(=O)n(C1CCCCNC1)c(=O)n2C
InChIInChI=1S/C16H21N3O3/c1-18-12-7-5-8-13(22-2)14(12)15(20)19(16(18)21)11-6-3-4-9-17-10-11/h5,7-8,11,17H,3-4,6,9-10H2,1-2H3
InChIKeyKWOIDHQJBKDMHU-UHFFFAOYSA-N
XLogP1.02
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-3-yl)-5-methoxy-1-methylquinazoline-2,4-dione?
The IUPAC name of 3-(azepan-3-yl)-5-methoxy-1-methylquinazoline-2,4-dione (CID 117262138) is 3-(azepan-3-yl)-5-methoxy-1-methylquinazoline-2,4-dione.
What is the SMILES notation for 3-(azepan-3-yl)-5-methoxy-1-methylquinazoline-2,4-dione?
The canonical SMILES for 3-(azepan-3-yl)-5-methoxy-1-methylquinazoline-2,4-dione is COc1cccc2c1c(=O)n(C1CCCCNC1)c(=O)n2C.
What is the InChIKey of 3-(azepan-3-yl)-5-methoxy-1-methylquinazoline-2,4-dione?
The InChIKey is KWOIDHQJBKDMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-18-12-7-5-8-13(22-2)14(12)15(20)19(16(18)21)11-6-3-4-9-17-10-11/h5,7-8,11,17H,3-4,6,9-10H2,1-2H3.
What are the key properties of 3-(azepan-3-yl)-5-methoxy-1-methylquinazoline-2,4-dione?
3-(azepan-3-yl)-5-methoxy-1-methylquinazoline-2,4-dione has a molecular weight of 303.36 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-3-yl)-5-methoxy-1-methylquinazoline-2,4-dione is sourced from PubChem (CID 117262138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).