1-butyl-3-methyl-4,1-benzoxazepine-2,5-dione

C14H17NO3 — CID 10354602

IUPAC1-butyl-3-methyl-4,1-benzoxazepine-2,5-dione
SMILESCCCCN1C(=O)C(C)OC(=O)c2ccccc21
InChIInChI=1S/C14H17NO3/c1-3-4-9-15-12-8-6-5-7-11(12)14(17)18-10(2)13(15)16/h5-8,10H,3-4,9H2,1-2H3
InChIKeyKODGUNJTMJXVRO-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.38
Rot. Bonds3

About 1-butyl-3-methyl-4,1-benzoxazepine-2,5-dione

1-butyl-3-methyl-4,1-benzoxazepine-2,5-dione (PubChem CID 10354602) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 1-butyl-3-methyl-4,1-benzoxazepine-2,5-dione.

Molecular Properties

Compound Name1-butyl-3-methyl-4,1-benzoxazepine-2,5-dione
PubChem CID10354602
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name1-butyl-3-methyl-4,1-benzoxazepine-2,5-dione
SMILESCCCCN1C(=O)C(C)OC(=O)c2ccccc21
InChIInChI=1S/C14H17NO3/c1-3-4-9-15-12-8-6-5-7-11(12)14(17)18-10(2)13(15)16/h5-8,10H,3-4,9H2,1-2H3
InChIKeyKODGUNJTMJXVRO-UHFFFAOYSA-N
XLogP2.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-4-pentyl-1,4-benzoxazin-3-one
CID 117007341
(3R)-1,3-dimethyl-4,1-benzoxazepine-2,5-dione
CID 643298
4-butyl-6-hydroxy-2-methyl-1,4-benzoxazin-3-one
CID 82063447
3-acetyl-1-butylquinoline-2,4-dione
CID 172882981
(3R)-1-butyl-3-methyl-3,4-dihydroquinoxalin-2-one
CID 94764092
4-(5-chloropentyl)-2-methyl-1,4-benzoxazin-3-one
CID 43348370
2-methyl-4-[3-(propan-2-ylamino)propyl]-1,4-benzoxazin-3-one
CID 61387973
(3aS,11bR)-2-butyl-3a,11b-dihydrophenanthro[9,10-c]pyrrole-1,3-dione
CID 7832380
(3aS,11bS)-2-butyl-3a,11b-dihydrophenanthro[9,10-c]pyrrole-1,3-dione
CID 7832379
1-butyl-3-methylidenequinoline-2,4-dione
CID 59034241
1-butyl-3-chloro-3-ethylquinoline-2,4-dione
CID 2786540
4-heptyl-7-hydroxy-2-methyl-1,4-benzoxazin-3-one
CID 82063646

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methyl-4,1-benzoxazepine-2,5-dione?
The IUPAC name of 1-butyl-3-methyl-4,1-benzoxazepine-2,5-dione (CID 10354602) is 1-butyl-3-methyl-4,1-benzoxazepine-2,5-dione.
What is the SMILES notation for 1-butyl-3-methyl-4,1-benzoxazepine-2,5-dione?
The canonical SMILES for 1-butyl-3-methyl-4,1-benzoxazepine-2,5-dione is CCCCN1C(=O)C(C)OC(=O)c2ccccc21.
What is the InChIKey of 1-butyl-3-methyl-4,1-benzoxazepine-2,5-dione?
The InChIKey is KODGUNJTMJXVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-3-4-9-15-12-8-6-5-7-11(12)14(17)18-10(2)13(15)16/h5-8,10H,3-4,9H2,1-2H3.
What are the key properties of 1-butyl-3-methyl-4,1-benzoxazepine-2,5-dione?
1-butyl-3-methyl-4,1-benzoxazepine-2,5-dione has a molecular weight of 247.29 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methyl-4,1-benzoxazepine-2,5-dione is sourced from PubChem (CID 10354602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).