2-(1-methylcyclobutanecarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide

C16H20N2O3 — CID 142799684

IUPAC2-(1-methylcyclobutanecarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide
SMILESCC1(C(=O)C2CNCc3cc(C(N)=O)ccc3O2)CCC1
InChIInChI=1S/C16H20N2O3/c1-16(5-2-6-16)14(19)13-9-18-8-11-7-10(15(17)20)3-4-12(11)21-13/h3-4,7,13,18H,2,5-6,8-9H2,1H3,(H2,17,20)
InChIKeyIMVYOWANFLRNKL-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.40
Rot. Bonds3

About 2-(1-methylcyclobutanecarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide

2-(1-methylcyclobutanecarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide (PubChem CID 142799684) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-(1-methylcyclobutanecarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide.

Molecular Properties

Compound Name2-(1-methylcyclobutanecarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide
PubChem CID142799684
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name2-(1-methylcyclobutanecarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide
SMILESCC1(C(=O)C2CNCc3cc(C(N)=O)ccc3O2)CCC1
InChIInChI=1S/C16H20N2O3/c1-16(5-2-6-16)14(19)13-9-18-8-11-7-10(15(17)20)3-4-12(11)21-13/h3-4,7,13,18H,2,5-6,8-9H2,1H3,(H2,17,20)
InChIKeyIMVYOWANFLRNKL-UHFFFAOYSA-N
XLogP1.40
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylcyclobutanecarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide?
The IUPAC name of 2-(1-methylcyclobutanecarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide (CID 142799684) is 2-(1-methylcyclobutanecarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide.
What is the SMILES notation for 2-(1-methylcyclobutanecarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide?
The canonical SMILES for 2-(1-methylcyclobutanecarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide is CC1(C(=O)C2CNCc3cc(C(N)=O)ccc3O2)CCC1.
What is the InChIKey of 2-(1-methylcyclobutanecarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide?
The InChIKey is IMVYOWANFLRNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-16(5-2-6-16)14(19)13-9-18-8-11-7-10(15(17)20)3-4-12(11)21-13/h3-4,7,13,18H,2,5-6,8-9H2,1H3,(H2,17,20).
What are the key properties of 2-(1-methylcyclobutanecarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide?
2-(1-methylcyclobutanecarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide has a molecular weight of 288.35 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylcyclobutanecarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide is sourced from PubChem (CID 142799684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).