azepane;cycloheptane;cycloheptene;1,4-diazepane;pentadecakis(2,2-dimethylpropane);1,3-dioxan-2-one;ethane;1,3-oxazinan-2-one;oxepane;piperidine-2,6-dione;propane;2,3,6,7-tetrahydrooxepine;thiepane

C142H317N5O9S — CID 161172102

About azepane;cycloheptane;cycloheptene;1,4-diazepane;pentadecakis(2,2-dimethylpropane);1,3-dioxan-2-one;ethane;1,3-oxazinan-2-one;oxepane;piperidine-2,6-dione;propane;2,3,6,7-tetrahydrooxepine;thiepane

azepane;cycloheptane;cycloheptene;1,4-diazepane;pentadecakis(2,2-dimethylpropane);1,3-dioxan-2-one;ethane;1,3-oxazinan-2-one;oxepane;piperidine-2,6-dione;propane;2,3,6,7-tetrahydrooxepine;thiepane (PubChem CID 161172102) has the molecular formula C142H317N5O9S and a molecular weight of 2271.19 g/mol. Its IUPAC name is azepane;cycloheptane;cycloheptene;1,4-diazepane;pentadecakis(2,2-dimethylpropane);1,3-dioxan-2-one;ethane;1,3-oxazinan-2-one;oxepane;piperidine-2,6-dione;propane;2,3,6,7-tetrahydrooxepine;thiepane.

Molecular Properties

• Compound Name: azepane;cycloheptane;cycloheptene;1,4-diazepane;pentadecakis(2,2-dimethylpropane);1,3-dioxan-2-one;ethane;1,3-oxazinan-2-one;oxepane;piperidine-2,6-dione;propane;2,3,6,7-tetrahydrooxepine;thiepane
• PubChem CID: 161172102
• Molecular Formula: C142H317N5O9S
• Molecular Weight: 2271.19 g/mol
• Exact Mass: 2269.42
• IUPAC Name: azepane;cycloheptane;cycloheptene;1,4-diazepane;pentadecakis(2,2-dimethylpropane);1,3-dioxan-2-one;ethane;1,3-oxazinan-2-one;oxepane;piperidine-2,6-dione;propane;2,3,6,7-tetrahydrooxepine;thiepane
• SMILES: C1=CCCCCC1.C1=CCCOCC1.C1CCCCCC1.C1CCCNCC1.C1CCCOCC1.C1CCCSCC1.C1CNCCNC1.CC.CC.CC.CC.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CCC.O=C1CCCC(=O)N1.O=C1NCCCO1.O=C1OCCCO1
• InChI: InChI=1S/C7H14.C7H12.C6H13N.C6H12O.C6H10O.C6H12S.C5H12N2.C5H7NO2.15C5H12.C4H7NO2.C4H6O3.C3H8.4C2H6/c6*1-2-4-6-7-5-3-1;1-2-6-4-5-7-3-1;7-4-2-1-3-5(8)6-4;15*1-5(2,3)4;6-4-5-2-1-3-7-4;5-4-6-2-1-3-7-4;1-3-2;4*1-2/h1-7H2;1-2H,3-7H2;7H,1-6H2;1-6H2;1-2H,3-6H2;1-6H2;6-7H,1-5H2;1-3H2,(H,6,7,8);15*1-4H3;1-3H2,(H,5,6);1-3H2;3H2,1-2H3;4*1-2H3
• InChIKey: URHXPVZZRDDNCM-UHFFFAOYSA-N
• XLogP: 47.96
• TPSA: 174.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2271.19
LogP ≤ 5	47.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of azepane;cycloheptane;cycloheptene;1,4-diazepane;pentadecakis(2,2-dimethylpropane);1,3-dioxan-2-one;ethane;1,3-oxazinan-2-one;oxepane;piperidine-2,6-dione;propane;2,3,6,7-tetrahydrooxepine;thiepane?

The IUPAC name of azepane;cycloheptane;cycloheptene;1,4-diazepane;pentadecakis(2,2-dimethylpropane);1,3-dioxan-2-one;ethane;1,3-oxazinan-2-one;oxepane;piperidine-2,6-dione;propane;2,3,6,7-tetrahydrooxepine;thiepane (CID 161172102) is azepane;cycloheptane;cycloheptene;1,4-diazepane;pentadecakis(2,2-dimethylpropane);1,3-dioxan-2-one;ethane;1,3-oxazinan-2-one;oxepane;piperidine-2,6-dione;propane;2,3,6,7-tetrahydrooxepine;thiepane.

What is the SMILES notation for azepane;cycloheptane;cycloheptene;1,4-diazepane;pentadecakis(2,2-dimethylpropane);1,3-dioxan-2-one;ethane;1,3-oxazinan-2-one;oxepane;piperidine-2,6-dione;propane;2,3,6,7-tetrahydrooxepine;thiepane?

The canonical SMILES for azepane;cycloheptane;cycloheptene;1,4-diazepane;pentadecakis(2,2-dimethylpropane);1,3-dioxan-2-one;ethane;1,3-oxazinan-2-one;oxepane;piperidine-2,6-dione;propane;2,3,6,7-tetrahydrooxepine;thiepane is C1=CCCCCC1.C1=CCCOCC1.C1CCCCCC1.C1CCCNCC1.C1CCCOCC1.C1CCCSCC1.C1CNCCNC1.CC.CC.CC.CC.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CCC.O=C1CCCC(=O)N1.O=C1NCCCO1.O=C1OCCCO1.

What is the InChIKey of azepane;cycloheptane;cycloheptene;1,4-diazepane;pentadecakis(2,2-dimethylpropane);1,3-dioxan-2-one;ethane;1,3-oxazinan-2-one;oxepane;piperidine-2,6-dione;propane;2,3,6,7-tetrahydrooxepine;thiepane?

The InChIKey is URHXPVZZRDDNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14.C7H12.C6H13N.C6H12O.C6H10O.C6H12S.C5H12N2.C5H7NO2.15C5H12.C4H7NO2.C4H6O3.C3H8.4C2H6/c6*1-2-4-6-7-5-3-1;1-2-6-4-5-7-3-1;7-4-2-1-3-5(8)6-4;15*1-5(2,3)4;6-4-5-2-1-3-7-4;5-4-6-2-1-3-7-4;1-3-2;4*1-2/h1-7H2;1-2H,3-7H2;7H,1-6H2;1-6H2;1-2H,3-6H2;1-6H2;6-7H,1-5H2;1-3H2,(H,6,7,8);15*1-4H3;1-3H2,(H,5,6);1-3H2;3H2,1-2H3;4*1-2H3.

What are the key properties of azepane;cycloheptane;cycloheptene;1,4-diazepane;pentadecakis(2,2-dimethylpropane);1,3-dioxan-2-one;ethane;1,3-oxazinan-2-one;oxepane;piperidine-2,6-dione;propane;2,3,6,7-tetrahydrooxepine;thiepane?

azepane;cycloheptane;cycloheptene;1,4-diazepane;pentadecakis(2,2-dimethylpropane);1,3-dioxan-2-one;ethane;1,3-oxazinan-2-one;oxepane;piperidine-2,6-dione;propane;2,3,6,7-tetrahydrooxepine;thiepane has a molecular weight of 2271.19 g/mol, XLogP of 47.96, 0 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for azepane;cycloheptane;cycloheptene;1,4-diazepane;pentadecakis(2,2-dimethylpropane);1,3-dioxan-2-one;ethane;1,3-oxazinan-2-one;oxepane;piperidine-2,6-dione;propane;2,3,6,7-tetrahydrooxepine;thiepane is sourced from PubChem (CID 161172102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).