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

C29H30ClN3O4 — CID 10006877

IUPACN-(9-hydroxy-9H-fluoren-3-yl)-2-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride
SMILESCc1ccc2c(c1)COC(=O)N2C1CCN(CC(=O)Nc2ccc3c(c2)-c2ccccc2C3O)CC1.Cl
InChIInChI=1S/C29H29N3O4.ClH/c1-18-6-9-26-19(14-18)17-36-29(35)32(26)21-10-12-31(13-11-21)16-27(33)30-20-7-8-24-25(15-20)22-4-2-3-5-23(22)28(24)34;/h2-9,14-15,21,28,34H,10-13,16-17H2,1H3,(H,30,33);1H
InChIKeyHIQBTZVBSMIFPC-UHFFFAOYSA-N
MW520.03 g/mol
LogP5.04
Rot. Bonds4

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

N-(9-hydroxy-9H-fluoren-3-yl)-2-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride (PubChem CID 10006877) has the molecular formula C29H30ClN3O4 and a molecular weight of 520.03 g/mol. Its IUPAC name is N-(9-hydroxy-9H-fluoren-3-yl)-2-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-(9-hydroxy-9H-fluoren-3-yl)-2-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride
PubChem CID10006877
Molecular FormulaC29H30ClN3O4
Molecular Weight520.03 g/mol
Exact Mass519.19
IUPAC NameN-(9-hydroxy-9H-fluoren-3-yl)-2-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride
SMILESCc1ccc2c(c1)COC(=O)N2C1CCN(CC(=O)Nc2ccc3c(c2)-c2ccccc2C3O)CC1.Cl
InChIInChI=1S/C29H29N3O4.ClH/c1-18-6-9-26-19(14-18)17-36-29(35)32(26)21-10-12-31(13-11-21)16-27(33)30-20-7-8-24-25(15-20)22-4-2-3-5-23(22)28(24)34;/h2-9,14-15,21,28,34H,10-13,16-17H2,1H3,(H,30,33);1H
InChIKeyHIQBTZVBSMIFPC-UHFFFAOYSA-N
XLogP5.04
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.03
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(9-hydroxy-9H-fluoren-3-yl)-2-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride?
The IUPAC name of N-(9-hydroxy-9H-fluoren-3-yl)-2-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride (CID 10006877) is N-(9-hydroxy-9H-fluoren-3-yl)-2-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride.
What is the SMILES notation for N-(9-hydroxy-9H-fluoren-3-yl)-2-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride?
The canonical SMILES for N-(9-hydroxy-9H-fluoren-3-yl)-2-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride is Cc1ccc2c(c1)COC(=O)N2C1CCN(CC(=O)Nc2ccc3c(c2)-c2ccccc2C3O)CC1.Cl.
What is the InChIKey of N-(9-hydroxy-9H-fluoren-3-yl)-2-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride?
The InChIKey is HIQBTZVBSMIFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4.ClH/c1-18-6-9-26-19(14-18)17-36-29(35)32(26)21-10-12-31(13-11-21)16-27(33)30-20-7-8-24-25(15-20)22-4-2-3-5-23(22)28(24)34;/h2-9,14-15,21,28,34H,10-13,16-17H2,1H3,(H,30,33);1H.
What are the key properties of N-(9-hydroxy-9H-fluoren-3-yl)-2-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride?
N-(9-hydroxy-9H-fluoren-3-yl)-2-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride has a molecular weight of 520.03 g/mol, XLogP of 5.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9-hydroxy-9H-fluoren-3-yl)-2-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride is sourced from PubChem (CID 10006877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).