2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-oxofluoren-3-yl)acetamide;hydrochloride

C29H28ClN3O4 — CID 10098097

IUPAC2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-oxofluoren-3-yl)acetamide;hydrochloride
SMILESCc1cccc2c1N(C1CCN(CC(=O)Nc3ccc4c(c3)-c3ccccc3C4=O)CC1)C(=O)OC2.Cl
InChIInChI=1S/C29H27N3O4.ClH/c1-18-5-4-6-19-17-36-29(35)32(27(18)19)21-11-13-31(14-12-21)16-26(33)30-20-9-10-24-25(15-20)22-7-2-3-8-23(22)28(24)34;/h2-10,15,21H,11-14,16-17H2,1H3,(H,30,33);1H
InChIKeyZMSOMBNLUBTAHH-UHFFFAOYSA-N
MW518.01 g/mol
LogP5.19
Rot. Bonds4

About 2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-oxofluoren-3-yl)acetamide;hydrochloride

2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-oxofluoren-3-yl)acetamide;hydrochloride (PubChem CID 10098097) has the molecular formula C29H28ClN3O4 and a molecular weight of 518.01 g/mol. Its IUPAC name is 2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-oxofluoren-3-yl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-oxofluoren-3-yl)acetamide;hydrochloride
PubChem CID10098097
Molecular FormulaC29H28ClN3O4
Molecular Weight518.01 g/mol
Exact Mass517.18
IUPAC Name2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-oxofluoren-3-yl)acetamide;hydrochloride
SMILESCc1cccc2c1N(C1CCN(CC(=O)Nc3ccc4c(c3)-c3ccccc3C4=O)CC1)C(=O)OC2.Cl
InChIInChI=1S/C29H27N3O4.ClH/c1-18-5-4-6-19-17-36-29(35)32(27(18)19)21-11-13-31(14-12-21)16-26(33)30-20-9-10-24-25(15-20)22-7-2-3-8-23(22)28(24)34;/h2-10,15,21H,11-14,16-17H2,1H3,(H,30,33);1H
InChIKeyZMSOMBNLUBTAHH-UHFFFAOYSA-N
XLogP5.19
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.01
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-oxofluoren-3-yl)acetamide;hydrochloride?
The IUPAC name of 2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-oxofluoren-3-yl)acetamide;hydrochloride (CID 10098097) is 2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-oxofluoren-3-yl)acetamide;hydrochloride.
What is the SMILES notation for 2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-oxofluoren-3-yl)acetamide;hydrochloride?
The canonical SMILES for 2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-oxofluoren-3-yl)acetamide;hydrochloride is Cc1cccc2c1N(C1CCN(CC(=O)Nc3ccc4c(c3)-c3ccccc3C4=O)CC1)C(=O)OC2.Cl.
What is the InChIKey of 2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-oxofluoren-3-yl)acetamide;hydrochloride?
The InChIKey is ZMSOMBNLUBTAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O4.ClH/c1-18-5-4-6-19-17-36-29(35)32(27(18)19)21-11-13-31(14-12-21)16-26(33)30-20-9-10-24-25(15-20)22-7-2-3-8-23(22)28(24)34;/h2-10,15,21H,11-14,16-17H2,1H3,(H,30,33);1H.
What are the key properties of 2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-oxofluoren-3-yl)acetamide;hydrochloride?
2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-oxofluoren-3-yl)acetamide;hydrochloride has a molecular weight of 518.01 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-oxofluoren-3-yl)acetamide;hydrochloride is sourced from PubChem (CID 10098097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).