propan-2-yl 4-(cyclohexanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate

C20H27NO4 — CID 122451292

IUPACpropan-2-yl 4-(cyclohexanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
SMILESCC(C)OC(=O)c1ccc2c(c1)OCCN(C(=O)C1CCCCC1)C2
InChIInChI=1S/C20H27NO4/c1-14(2)25-20(23)16-8-9-17-13-21(10-11-24-18(17)12-16)19(22)15-6-4-3-5-7-15/h8-9,12,14-15H,3-7,10-11,13H2,1-2H3
InChIKeyKQVPRJIHZLKFAF-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.55
Rot. Bonds3

About propan-2-yl 4-(cyclohexanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate

propan-2-yl 4-(cyclohexanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate (PubChem CID 122451292) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is propan-2-yl 4-(cyclohexanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(cyclohexanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
PubChem CID122451292
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Namepropan-2-yl 4-(cyclohexanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
SMILESCC(C)OC(=O)c1ccc2c(c1)OCCN(C(=O)C1CCCCC1)C2
InChIInChI=1S/C20H27NO4/c1-14(2)25-20(23)16-8-9-17-13-21(10-11-24-18(17)12-16)19(22)15-6-4-3-5-7-15/h8-9,12,14-15H,3-7,10-11,13H2,1-2H3
InChIKeyKQVPRJIHZLKFAF-UHFFFAOYSA-N
XLogP3.55
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(cyclohexanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate?
The IUPAC name of propan-2-yl 4-(cyclohexanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate (CID 122451292) is propan-2-yl 4-(cyclohexanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate.
What is the SMILES notation for propan-2-yl 4-(cyclohexanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate?
The canonical SMILES for propan-2-yl 4-(cyclohexanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate is CC(C)OC(=O)c1ccc2c(c1)OCCN(C(=O)C1CCCCC1)C2.
What is the InChIKey of propan-2-yl 4-(cyclohexanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate?
The InChIKey is KQVPRJIHZLKFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c1-14(2)25-20(23)16-8-9-17-13-21(10-11-24-18(17)12-16)19(22)15-6-4-3-5-7-15/h8-9,12,14-15H,3-7,10-11,13H2,1-2H3.
What are the key properties of propan-2-yl 4-(cyclohexanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate?
propan-2-yl 4-(cyclohexanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate has a molecular weight of 345.44 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(cyclohexanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate is sourced from PubChem (CID 122451292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).