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

C28H25Cl2N3O4 — CID 10324939

IUPAC2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-oxofluoren-2-yl)acetamide;hydrochloride
SMILESCl.O=C(CN1CCC(N2C(=O)OCc3cc(Cl)ccc32)CC1)Nc1ccc2c(c1)C(=O)c1ccccc1-2
InChIInChI=1S/C28H24ClN3O4.ClH/c29-18-5-8-25-17(13-18)16-36-28(35)32(25)20-9-11-31(12-10-20)15-26(33)30-19-6-7-22-21-3-1-2-4-23(21)27(34)24(22)14-19;/h1-8,13-14,20H,9-12,15-16H2,(H,30,33);1H
InChIKeyCXHGMWGKUCIKGC-UHFFFAOYSA-N
MW538.43 g/mol
LogP5.53
Rot. Bonds4

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

2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-oxofluoren-2-yl)acetamide;hydrochloride (PubChem CID 10324939) has the molecular formula C28H25Cl2N3O4 and a molecular weight of 538.43 g/mol. Its IUPAC name is 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-oxofluoren-2-yl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-oxofluoren-2-yl)acetamide;hydrochloride
PubChem CID10324939
Molecular FormulaC28H25Cl2N3O4
Molecular Weight538.43 g/mol
Exact Mass537.12
IUPAC Name2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-oxofluoren-2-yl)acetamide;hydrochloride
SMILESCl.O=C(CN1CCC(N2C(=O)OCc3cc(Cl)ccc32)CC1)Nc1ccc2c(c1)C(=O)c1ccccc1-2
InChIInChI=1S/C28H24ClN3O4.ClH/c29-18-5-8-25-17(13-18)16-36-28(35)32(25)20-9-11-31(12-10-20)15-26(33)30-19-6-7-22-21-3-1-2-4-23(21)27(34)24(22)14-19;/h1-8,13-14,20H,9-12,15-16H2,(H,30,33);1H
InChIKeyCXHGMWGKUCIKGC-UHFFFAOYSA-N
XLogP5.53
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.43
LogP ≤ 55.53
H-Bond Donors ≤ 51
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-oxofluoren-2-yl)acetamide;hydrochloride?
The IUPAC name of 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-oxofluoren-2-yl)acetamide;hydrochloride (CID 10324939) is 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-oxofluoren-2-yl)acetamide;hydrochloride.
What is the SMILES notation for 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-oxofluoren-2-yl)acetamide;hydrochloride?
The canonical SMILES for 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-oxofluoren-2-yl)acetamide;hydrochloride is Cl.O=C(CN1CCC(N2C(=O)OCc3cc(Cl)ccc32)CC1)Nc1ccc2c(c1)C(=O)c1ccccc1-2.
What is the InChIKey of 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-oxofluoren-2-yl)acetamide;hydrochloride?
The InChIKey is CXHGMWGKUCIKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN3O4.ClH/c29-18-5-8-25-17(13-18)16-36-28(35)32(25)20-9-11-31(12-10-20)15-26(33)30-19-6-7-22-21-3-1-2-4-23(21)27(34)24(22)14-19;/h1-8,13-14,20H,9-12,15-16H2,(H,30,33);1H.
What are the key properties of 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-oxofluoren-2-yl)acetamide;hydrochloride?
2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-oxofluoren-2-yl)acetamide;hydrochloride has a molecular weight of 538.43 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 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-oxofluoren-2-yl)acetamide;hydrochloride is sourced from PubChem (CID 10324939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).