2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-hydroxy-9H-fluoren-3-yl)acetamide

C28H26ClN3O4 — CID 10347241

IUPAC2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-hydroxy-9H-fluoren-3-yl)acetamide
SMILESO=C(CN1CCC(N2C(=O)OCc3cc(Cl)ccc32)CC1)Nc1ccc2c(c1)-c1ccccc1C2O
InChIInChI=1S/C28H26ClN3O4/c29-18-5-8-25-17(13-18)16-36-28(35)32(25)20-9-11-31(12-10-20)15-26(33)30-19-6-7-23-24(14-19)21-3-1-2-4-22(21)27(23)34/h1-8,13-14,20,27,34H,9-12,15-16H2,(H,30,33)
InChIKeyOFONSBISNQFKDJ-UHFFFAOYSA-N
MW503.99 g/mol
LogP4.96
Rot. Bonds4

About 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-hydroxy-9H-fluoren-3-yl)acetamide

2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-hydroxy-9H-fluoren-3-yl)acetamide (PubChem CID 10347241) has the molecular formula C28H26ClN3O4 and a molecular weight of 503.99 g/mol. Its IUPAC name is 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-hydroxy-9H-fluoren-3-yl)acetamide.

Molecular Properties

Compound Name2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-hydroxy-9H-fluoren-3-yl)acetamide
PubChem CID10347241
Molecular FormulaC28H26ClN3O4
Molecular Weight503.99 g/mol
Exact Mass503.16
IUPAC Name2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-hydroxy-9H-fluoren-3-yl)acetamide
SMILESO=C(CN1CCC(N2C(=O)OCc3cc(Cl)ccc32)CC1)Nc1ccc2c(c1)-c1ccccc1C2O
InChIInChI=1S/C28H26ClN3O4/c29-18-5-8-25-17(13-18)16-36-28(35)32(25)20-9-11-31(12-10-20)15-26(33)30-19-6-7-23-24(14-19)21-3-1-2-4-22(21)27(23)34/h1-8,13-14,20,27,34H,9-12,15-16H2,(H,30,33)
InChIKeyOFONSBISNQFKDJ-UHFFFAOYSA-N
XLogP4.96
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.99
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-hydroxy-9H-fluoren-3-yl)acetamide?
The IUPAC name of 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-hydroxy-9H-fluoren-3-yl)acetamide (CID 10347241) is 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-hydroxy-9H-fluoren-3-yl)acetamide.
What is the SMILES notation for 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-hydroxy-9H-fluoren-3-yl)acetamide?
The canonical SMILES for 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-hydroxy-9H-fluoren-3-yl)acetamide is O=C(CN1CCC(N2C(=O)OCc3cc(Cl)ccc32)CC1)Nc1ccc2c(c1)-c1ccccc1C2O.
What is the InChIKey of 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-hydroxy-9H-fluoren-3-yl)acetamide?
The InChIKey is OFONSBISNQFKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O4/c29-18-5-8-25-17(13-18)16-36-28(35)32(25)20-9-11-31(12-10-20)15-26(33)30-19-6-7-23-24(14-19)21-3-1-2-4-22(21)27(23)34/h1-8,13-14,20,27,34H,9-12,15-16H2,(H,30,33).
What are the key properties of 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-hydroxy-9H-fluoren-3-yl)acetamide?
2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-hydroxy-9H-fluoren-3-yl)acetamide has a molecular weight of 503.99 g/mol, XLogP of 4.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-hydroxy-9H-fluoren-3-yl)acetamide is sourced from PubChem (CID 10347241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).