7-tert-butyl-3,4-dihydro-[1,3]oxazino[3,4-a]azepin-1-one

C13H17NO2 — CID 12793536

IUPAC7-tert-butyl-3,4-dihydro-[1,3]oxazino[3,4-a]azepin-1-one
SMILESCC(C)(C)C1=CC=C2CCOC(=O)N2C=C1
InChIInChI=1S/C13H17NO2/c1-13(2,3)10-4-5-11-7-9-16-12(15)14(11)8-6-10/h4-6,8H,7,9H2,1-3H3
InChIKeyKVVWXTOMKWQKJL-UHFFFAOYSA-N
MW219.28 g/mol
LogP3.21
Rot. Bonds

About 7-tert-butyl-3,4-dihydro-[1,3]oxazino[3,4-a]azepin-1-one

7-tert-butyl-3,4-dihydro-[1,3]oxazino[3,4-a]azepin-1-one (PubChem CID 12793536) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 7-tert-butyl-3,4-dihydro-[1,3]oxazino[3,4-a]azepin-1-one.

Molecular Properties

Compound Name7-tert-butyl-3,4-dihydro-[1,3]oxazino[3,4-a]azepin-1-one
PubChem CID12793536
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name7-tert-butyl-3,4-dihydro-[1,3]oxazino[3,4-a]azepin-1-one
SMILESCC(C)(C)C1=CC=C2CCOC(=O)N2C=C1
InChIInChI=1S/C13H17NO2/c1-13(2,3)10-4-5-11-7-9-16-12(15)14(11)8-6-10/h4-6,8H,7,9H2,1-3H3
InChIKeyKVVWXTOMKWQKJL-UHFFFAOYSA-N
XLogP3.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-Methyl-3,4-dihydro-[1,3]oxazino[3,4-a]azepin-1-one
CID 12793537
Methyl 2,5-ditert-butylazepine-1-carboxylate
CID 12957576
3,4-Dihydro-1H-[1,3]oxazino[3,4-a]azepin-1-one
CID 71421161
Ethyl 2,5-ditert-butylazepine-1-carboxylate
CID 134915596
Cyclopropylmethyl 2,5-ditert-butylazepine-1-carboxylate
CID 134915754
Tert-butyl 2,5-ditert-butylazepine-1-carboxylate
CID 134916005
Ethyl 2-tert-butylazepine-1-carboxylate
CID 21821813

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-3,4-dihydro-[1,3]oxazino[3,4-a]azepin-1-one?
The IUPAC name of 7-tert-butyl-3,4-dihydro-[1,3]oxazino[3,4-a]azepin-1-one (CID 12793536) is 7-tert-butyl-3,4-dihydro-[1,3]oxazino[3,4-a]azepin-1-one.
What is the SMILES notation for 7-tert-butyl-3,4-dihydro-[1,3]oxazino[3,4-a]azepin-1-one?
The canonical SMILES for 7-tert-butyl-3,4-dihydro-[1,3]oxazino[3,4-a]azepin-1-one is CC(C)(C)C1=CC=C2CCOC(=O)N2C=C1.
What is the InChIKey of 7-tert-butyl-3,4-dihydro-[1,3]oxazino[3,4-a]azepin-1-one?
The InChIKey is KVVWXTOMKWQKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-13(2,3)10-4-5-11-7-9-16-12(15)14(11)8-6-10/h4-6,8H,7,9H2,1-3H3.
What are the key properties of 7-tert-butyl-3,4-dihydro-[1,3]oxazino[3,4-a]azepin-1-one?
7-tert-butyl-3,4-dihydro-[1,3]oxazino[3,4-a]azepin-1-one has a molecular weight of 219.28 g/mol, XLogP of 3.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-3,4-dihydro-[1,3]oxazino[3,4-a]azepin-1-one is sourced from PubChem (CID 12793536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).