7-chloro-10-[2-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperidin-1-yl]ethyl]-[1,4,2]dioxazino[2,3-a]indole-2,3-dione

C27H27ClN2O5 — CID 139966427

IUPAC7-chloro-10-[2-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperidin-1-yl]ethyl]-[1,4,2]dioxazino[2,3-a]indole-2,3-dione
SMILESCC1(C)Cc2cccc(C3CCN(CCc4c5ccc(Cl)cc5n5oc(=O)c(=O)oc45)CC3)c2O1
InChIInChI=1S/C27H27ClN2O5/c1-27(2)15-17-4-3-5-19(23(17)34-27)16-8-11-29(12-9-16)13-10-21-20-7-6-18(28)14-22(20)30-24(21)33-25(31)26(32)35-30/h3-7,14,16H,8-13,15H2,1-2H3
InChIKeyNSCKMCPJRXQNAU-UHFFFAOYSA-N
MW494.98 g/mol
LogP4.79
Rot. Bonds4

About 7-chloro-10-[2-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperidin-1-yl]ethyl]-[1,4,2]dioxazino[2,3-a]indole-2,3-dione

7-chloro-10-[2-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperidin-1-yl]ethyl]-[1,4,2]dioxazino[2,3-a]indole-2,3-dione (PubChem CID 139966427) has the molecular formula C27H27ClN2O5 and a molecular weight of 494.98 g/mol. Its IUPAC name is 7-chloro-10-[2-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperidin-1-yl]ethyl]-[1,4,2]dioxazino[2,3-a]indole-2,3-dione.

Molecular Properties

Compound Name7-chloro-10-[2-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperidin-1-yl]ethyl]-[1,4,2]dioxazino[2,3-a]indole-2,3-dione
PubChem CID139966427
Molecular FormulaC27H27ClN2O5
Molecular Weight494.98 g/mol
Exact Mass494.16
IUPAC Name7-chloro-10-[2-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperidin-1-yl]ethyl]-[1,4,2]dioxazino[2,3-a]indole-2,3-dione
SMILESCC1(C)Cc2cccc(C3CCN(CCc4c5ccc(Cl)cc5n5oc(=O)c(=O)oc45)CC3)c2O1
InChIInChI=1S/C27H27ClN2O5/c1-27(2)15-17-4-3-5-19(23(17)34-27)16-8-11-29(12-9-16)13-10-21-20-7-6-18(28)14-22(20)30-24(21)33-25(31)26(32)35-30/h3-7,14,16H,8-13,15H2,1-2H3
InChIKeyNSCKMCPJRXQNAU-UHFFFAOYSA-N
XLogP4.79
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.98
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-chloro-10-[2-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperidin-1-yl]ethyl]-[1,4,2]dioxazino[2,3-a]indole-2,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-10-[2-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperidin-1-yl]ethyl]-[1,4,2]dioxazino[2,3-a]indole-2,3-dione?
The IUPAC name of 7-chloro-10-[2-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperidin-1-yl]ethyl]-[1,4,2]dioxazino[2,3-a]indole-2,3-dione (CID 139966427) is 7-chloro-10-[2-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperidin-1-yl]ethyl]-[1,4,2]dioxazino[2,3-a]indole-2,3-dione.
What is the SMILES notation for 7-chloro-10-[2-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperidin-1-yl]ethyl]-[1,4,2]dioxazino[2,3-a]indole-2,3-dione?
The canonical SMILES for 7-chloro-10-[2-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperidin-1-yl]ethyl]-[1,4,2]dioxazino[2,3-a]indole-2,3-dione is CC1(C)Cc2cccc(C3CCN(CCc4c5ccc(Cl)cc5n5oc(=O)c(=O)oc45)CC3)c2O1.
What is the InChIKey of 7-chloro-10-[2-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperidin-1-yl]ethyl]-[1,4,2]dioxazino[2,3-a]indole-2,3-dione?
The InChIKey is NSCKMCPJRXQNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O5/c1-27(2)15-17-4-3-5-19(23(17)34-27)16-8-11-29(12-9-16)13-10-21-20-7-6-18(28)14-22(20)30-24(21)33-25(31)26(32)35-30/h3-7,14,16H,8-13,15H2,1-2H3.
What are the key properties of 7-chloro-10-[2-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperidin-1-yl]ethyl]-[1,4,2]dioxazino[2,3-a]indole-2,3-dione?
7-chloro-10-[2-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperidin-1-yl]ethyl]-[1,4,2]dioxazino[2,3-a]indole-2,3-dione has a molecular weight of 494.98 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-10-[2-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperidin-1-yl]ethyl]-[1,4,2]dioxazino[2,3-a]indole-2,3-dione is sourced from PubChem (CID 139966427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).