2-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]-5,6-dichloroisoindole-1,3-dione

C21H25Cl2N3O3 — CID 17479744

IUPAC2-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]-5,6-dichloroisoindole-1,3-dione
SMILESO=C(C1CCN(CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)CC1)N1CCCCCC1
InChIInChI=1S/C21H25Cl2N3O3/c22-17-11-15-16(12-18(17)23)21(29)26(20(15)28)13-24-9-5-14(6-10-24)19(27)25-7-3-1-2-4-8-25/h11-12,14H,1-10,13H2
InChIKeyRSIWSXNTTVKVHE-UHFFFAOYSA-N
MW438.36 g/mol
LogP3.66
Rot. Bonds3

About 2-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]-5,6-dichloroisoindole-1,3-dione

2-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]-5,6-dichloroisoindole-1,3-dione (PubChem CID 17479744) has the molecular formula C21H25Cl2N3O3 and a molecular weight of 438.36 g/mol. Its IUPAC name is 2-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]-5,6-dichloroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]-5,6-dichloroisoindole-1,3-dione
PubChem CID17479744
Molecular FormulaC21H25Cl2N3O3
Molecular Weight438.36 g/mol
Exact Mass437.13
IUPAC Name2-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]-5,6-dichloroisoindole-1,3-dione
SMILESO=C(C1CCN(CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)CC1)N1CCCCCC1
InChIInChI=1S/C21H25Cl2N3O3/c22-17-11-15-16(12-18(17)23)21(29)26(20(15)28)13-24-9-5-14(6-10-24)19(27)25-7-3-1-2-4-8-25/h11-12,14H,1-10,13H2
InChIKeyRSIWSXNTTVKVHE-UHFFFAOYSA-N
XLogP3.66
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.36
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]-5,6-dichloroisoindole-1,3-dione?
The IUPAC name of 2-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]-5,6-dichloroisoindole-1,3-dione (CID 17479744) is 2-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]-5,6-dichloroisoindole-1,3-dione.
What is the SMILES notation for 2-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]-5,6-dichloroisoindole-1,3-dione?
The canonical SMILES for 2-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]-5,6-dichloroisoindole-1,3-dione is O=C(C1CCN(CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)CC1)N1CCCCCC1.
What is the InChIKey of 2-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]-5,6-dichloroisoindole-1,3-dione?
The InChIKey is RSIWSXNTTVKVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N3O3/c22-17-11-15-16(12-18(17)23)21(29)26(20(15)28)13-24-9-5-14(6-10-24)19(27)25-7-3-1-2-4-8-25/h11-12,14H,1-10,13H2.
What are the key properties of 2-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]-5,6-dichloroisoindole-1,3-dione?
2-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]-5,6-dichloroisoindole-1,3-dione has a molecular weight of 438.36 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]-5,6-dichloroisoindole-1,3-dione is sourced from PubChem (CID 17479744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).