azepane;1,3-diazinane-2,4-dione;5,6-dihydrooxathiine 2,2-dioxide;3,4-dihydro-2H-oxepin-7-one;2,3-dihydropyran-6-one;2,3-dihydro-1H-pyridin-6-one;2,5-dihydro-1H-pyrrole;1,2-dihydropyrrol-5-one;3,4-dihydro-2H-thiazine 1,1-dioxide;ethane;1,3-oxazepan-2-one;oxepane;oxepan-2-one

C107H240N8O18S2 — CID 158949774

IUPACazepane;1,3-diazinane-2,4-dione;5,6-dihydrooxathiine 2,2-dioxide;3,4-dihydro-2H-oxepin-7-one;2,3-dihydropyran-6-one;2,3-dihydro-1H-pyridin-6-one;2,5-dihydro-1H-pyrrole;1,2-dihydropyrrol-5-one;3,4-dihydro-2H-thiazine 1,1-dioxide;ethane;1,3-oxazepan-2-one;oxepane;oxepan-2-one
SMILESC1=CCNC1.C1CCCNCC1.C1CCCOCC1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.O=C1C=CCCCO1.O=C1C=CCCN1.O=C1C=CCCO1.O=C1C=CCN1.O=C1CCCCCO1.O=C1CCNC(=O)N1.O=C1NCCCCO1.O=S1(=O)C=CCCN1.O=S1(=O)C=CCCO1
InChIInChI=1S/C6H13N.C6H10O2.C6H8O2.C6H12O.C5H9NO2.C5H7NO.C5H6O2.C4H6N2O2.C4H7NO2S.C4H5NO.C4H7N.C4H6O3S.24C2H6/c1-2-4-6-7-5-3-1;2*7-6-4-2-1-3-5-8-6;1-2-4-6-7-5-3-1;7-5-6-3-1-2-4-8-5;7-5-3-1-2-4-6-5;6-5-3-1-2-4-7-5;7-3-1-2-5-4(8)6-3;6-8(7)4-2-1-3-5-8;6-4-2-1-3-5-4;1-2-4-5-3-1;5-8(6)4-2-1-3-7-8;24*1-2/h7H,1-6H2;1-5H2;2,4H,1,3,5H2;1-6H2;1-4H2,(H,6,7);1,3H,2,4H2,(H,6,7);1,3H,2,4H2;1-2H2,(H2,5,6,7,8);2,4-5H,1,3H2;1-2H,3H2,(H,5,6);1-2,5H,3-4H2;2,4H,1,3H2;24*1-2H3
InChIKeyJLGVJRUGLSCWOF-UHFFFAOYSA-N
MW1991.27 g/mol
LogP29.50
Rot. Bonds

About azepane;1,3-diazinane-2,4-dione;5,6-dihydrooxathiine 2,2-dioxide;3,4-dihydro-2H-oxepin-7-one;2,3-dihydropyran-6-one;2,3-dihydro-1H-pyridin-6-one;2,5-dihydro-1H-pyrrole;1,2-dihydropyrrol-5-one;3,4-dihydro-2H-thiazine 1,1-dioxide;ethane;1,3-oxazepan-2-one;oxepane;oxepan-2-one

azepane;1,3-diazinane-2,4-dione;5,6-dihydrooxathiine 2,2-dioxide;3,4-dihydro-2H-oxepin-7-one;2,3-dihydropyran-6-one;2,3-dihydro-1H-pyridin-6-one;2,5-dihydro-1H-pyrrole;1,2-dihydropyrrol-5-one;3,4-dihydro-2H-thiazine 1,1-dioxide;ethane;1,3-oxazepan-2-one;oxepane;oxepan-2-one (PubChem CID 158949774) has the molecular formula C107H240N8O18S2 and a molecular weight of 1991.27 g/mol. Its IUPAC name is azepane;1,3-diazinane-2,4-dione;5,6-dihydrooxathiine 2,2-dioxide;3,4-dihydro-2H-oxepin-7-one;2,3-dihydropyran-6-one;2,3-dihydro-1H-pyridin-6-one;2,5-dihydro-1H-pyrrole;1,2-dihydropyrrol-5-one;3,4-dihydro-2H-thiazine 1,1-dioxide;ethane;1,3-oxazepan-2-one;oxepane;oxepan-2-one.

Molecular Properties

Compound Nameazepane;1,3-diazinane-2,4-dione;5,6-dihydrooxathiine 2,2-dioxide;3,4-dihydro-2H-oxepin-7-one;2,3-dihydropyran-6-one;2,3-dihydro-1H-pyridin-6-one;2,5-dihydro-1H-pyrrole;1,2-dihydropyrrol-5-one;3,4-dihydro-2H-thiazine 1,1-dioxide;ethane;1,3-oxazepan-2-one;oxepane;oxepan-2-one
PubChem CID158949774
Molecular FormulaC107H240N8O18S2
Molecular Weight1991.27 g/mol
Exact Mass1989.76
IUPAC Nameazepane;1,3-diazinane-2,4-dione;5,6-dihydrooxathiine 2,2-dioxide;3,4-dihydro-2H-oxepin-7-one;2,3-dihydropyran-6-one;2,3-dihydro-1H-pyridin-6-one;2,5-dihydro-1H-pyrrole;1,2-dihydropyrrol-5-one;3,4-dihydro-2H-thiazine 1,1-dioxide;ethane;1,3-oxazepan-2-one;oxepane;oxepan-2-one
SMILESC1=CCNC1.C1CCCNCC1.C1CCCOCC1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.O=C1C=CCCCO1.O=C1C=CCCN1.O=C1C=CCCO1.O=C1C=CCN1.O=C1CCCCCO1.O=C1CCNC(=O)N1.O=C1NCCCCO1.O=S1(=O)C=CCCN1.O=S1(=O)C=CCCO1
InChIInChI=1S/C6H13N.C6H10O2.C6H8O2.C6H12O.C5H9NO2.C5H7NO.C5H6O2.C4H6N2O2.C4H7NO2S.C4H5NO.C4H7N.C4H6O3S.24C2H6/c1-2-4-6-7-5-3-1;2*7-6-4-2-1-3-5-8-6;1-2-4-6-7-5-3-1;7-5-6-3-1-2-4-8-5;7-5-3-1-2-4-6-5;6-5-3-1-2-4-7-5;7-3-1-2-5-4(8)6-3;6-8(7)4-2-1-3-5-8;6-4-2-1-3-5-4;1-2-4-5-3-1;5-8(6)4-2-1-3-7-8;24*1-2/h7H,1-6H2;1-5H2;2,4H,1,3,5H2;1-6H2;1-4H2,(H,6,7);1,3H,2,4H2,(H,6,7);1,3H,2,4H2;1-2H2,(H2,5,6,7,8);2,4-5H,1,3H2;1-2H,3H2,(H,5,6);1-2,5H,3-4H2;2,4H,1,3H2;24*1-2H3
InChIKeyJLGVJRUGLSCWOF-UHFFFAOYSA-N
XLogP29.50
TPSA356.46 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds
Heavy Atoms135
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001991.27
LogP ≤ 529.50
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze azepane;1,3-diazinane-2,4-dione;5,6-dihydrooxathiine 2,2-dioxide;3,4-dihydro-2H-oxepin-7-one;2,3-dihydropyran-6-one;2,3-dihydro-1H-pyridin-6-one;2,5-dihydro-1H-pyrrole;1,2-dihydropyrrol-5-one;3,4-dihydro-2H-thiazine 1,1-dioxide;ethane;1,3-oxazepan-2-one;oxepane;oxepan-2-one with MolForge

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Related Compounds

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
(12E)-1,6-dioxacycloheptadec-12-en-7-one
CID 70037040
aziridine;oxepan-2-one
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(7Z,11Z)-1-oxacycloheptadeca-7,11-dien-2-one
CID 171904779
1,8,17-trioxacyclopentacosane-2,7-dione
CID 150130718
3,3-dimethyl-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
CID 154383024
1-oxacyclododec-9-en-2-one
CID 86140369
(9Z)-1-oxacyclotetradec-9-en-2-one
CID 102124456
(11Z)-1-oxacyclooctadec-11-en-2-one
CID 146509910
(10Z)-1-oxacycloheptadec-10-en-2-one
CID 5355293
1-oxacyclohexadec-10-en-2-one
CID 72833343
(10E)-1-oxacyclotridec-10-en-2-one
CID 14539994

Frequently Asked Questions

What is the IUPAC name of azepane;1,3-diazinane-2,4-dione;5,6-dihydrooxathiine 2,2-dioxide;3,4-dihydro-2H-oxepin-7-one;2,3-dihydropyran-6-one;2,3-dihydro-1H-pyridin-6-one;2,5-dihydro-1H-pyrrole;1,2-dihydropyrrol-5-one;3,4-dihydro-2H-thiazine 1,1-dioxide;ethane;1,3-oxazepan-2-one;oxepane;oxepan-2-one?
The IUPAC name of azepane;1,3-diazinane-2,4-dione;5,6-dihydrooxathiine 2,2-dioxide;3,4-dihydro-2H-oxepin-7-one;2,3-dihydropyran-6-one;2,3-dihydro-1H-pyridin-6-one;2,5-dihydro-1H-pyrrole;1,2-dihydropyrrol-5-one;3,4-dihydro-2H-thiazine 1,1-dioxide;ethane;1,3-oxazepan-2-one;oxepane;oxepan-2-one (CID 158949774) is azepane;1,3-diazinane-2,4-dione;5,6-dihydrooxathiine 2,2-dioxide;3,4-dihydro-2H-oxepin-7-one;2,3-dihydropyran-6-one;2,3-dihydro-1H-pyridin-6-one;2,5-dihydro-1H-pyrrole;1,2-dihydropyrrol-5-one;3,4-dihydro-2H-thiazine 1,1-dioxide;ethane;1,3-oxazepan-2-one;oxepane;oxepan-2-one.
What is the SMILES notation for azepane;1,3-diazinane-2,4-dione;5,6-dihydrooxathiine 2,2-dioxide;3,4-dihydro-2H-oxepin-7-one;2,3-dihydropyran-6-one;2,3-dihydro-1H-pyridin-6-one;2,5-dihydro-1H-pyrrole;1,2-dihydropyrrol-5-one;3,4-dihydro-2H-thiazine 1,1-dioxide;ethane;1,3-oxazepan-2-one;oxepane;oxepan-2-one?
The canonical SMILES for azepane;1,3-diazinane-2,4-dione;5,6-dihydrooxathiine 2,2-dioxide;3,4-dihydro-2H-oxepin-7-one;2,3-dihydropyran-6-one;2,3-dihydro-1H-pyridin-6-one;2,5-dihydro-1H-pyrrole;1,2-dihydropyrrol-5-one;3,4-dihydro-2H-thiazine 1,1-dioxide;ethane;1,3-oxazepan-2-one;oxepane;oxepan-2-one is C1=CCNC1.C1CCCNCC1.C1CCCOCC1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.O=C1C=CCCCO1.O=C1C=CCCN1.O=C1C=CCCO1.O=C1C=CCN1.O=C1CCCCCO1.O=C1CCNC(=O)N1.O=C1NCCCCO1.O=S1(=O)C=CCCN1.O=S1(=O)C=CCCO1.
What is the InChIKey of azepane;1,3-diazinane-2,4-dione;5,6-dihydrooxathiine 2,2-dioxide;3,4-dihydro-2H-oxepin-7-one;2,3-dihydropyran-6-one;2,3-dihydro-1H-pyridin-6-one;2,5-dihydro-1H-pyrrole;1,2-dihydropyrrol-5-one;3,4-dihydro-2H-thiazine 1,1-dioxide;ethane;1,3-oxazepan-2-one;oxepane;oxepan-2-one?
The InChIKey is JLGVJRUGLSCWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N.C6H10O2.C6H8O2.C6H12O.C5H9NO2.C5H7NO.C5H6O2.C4H6N2O2.C4H7NO2S.C4H5NO.C4H7N.C4H6O3S.24C2H6/c1-2-4-6-7-5-3-1;2*7-6-4-2-1-3-5-8-6;1-2-4-6-7-5-3-1;7-5-6-3-1-2-4-8-5;7-5-3-1-2-4-6-5;6-5-3-1-2-4-7-5;7-3-1-2-5-4(8)6-3;6-8(7)4-2-1-3-5-8;6-4-2-1-3-5-4;1-2-4-5-3-1;5-8(6)4-2-1-3-7-8;24*1-2/h7H,1-6H2;1-5H2;2,4H,1,3,5H2;1-6H2;1-4H2,(H,6,7);1,3H,2,4H2,(H,6,7);1,3H,2,4H2;1-2H2,(H2,5,6,7,8);2,4-5H,1,3H2;1-2H,3H2,(H,5,6);1-2,5H,3-4H2;2,4H,1,3H2;24*1-2H3.
What are the key properties of azepane;1,3-diazinane-2,4-dione;5,6-dihydrooxathiine 2,2-dioxide;3,4-dihydro-2H-oxepin-7-one;2,3-dihydropyran-6-one;2,3-dihydro-1H-pyridin-6-one;2,5-dihydro-1H-pyrrole;1,2-dihydropyrrol-5-one;3,4-dihydro-2H-thiazine 1,1-dioxide;ethane;1,3-oxazepan-2-one;oxepane;oxepan-2-one?
azepane;1,3-diazinane-2,4-dione;5,6-dihydrooxathiine 2,2-dioxide;3,4-dihydro-2H-oxepin-7-one;2,3-dihydropyran-6-one;2,3-dihydro-1H-pyridin-6-one;2,5-dihydro-1H-pyrrole;1,2-dihydropyrrol-5-one;3,4-dihydro-2H-thiazine 1,1-dioxide;ethane;1,3-oxazepan-2-one;oxepane;oxepan-2-one has a molecular weight of 1991.27 g/mol, XLogP of 29.50, 0 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for azepane;1,3-diazinane-2,4-dione;5,6-dihydrooxathiine 2,2-dioxide;3,4-dihydro-2H-oxepin-7-one;2,3-dihydropyran-6-one;2,3-dihydro-1H-pyridin-6-one;2,5-dihydro-1H-pyrrole;1,2-dihydropyrrol-5-one;3,4-dihydro-2H-thiazine 1,1-dioxide;ethane;1,3-oxazepan-2-one;oxepane;oxepan-2-one is sourced from PubChem (CID 158949774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).