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

C29H30ClN3O4 — CID 10006875

IUPACN-(2-benzoylphenyl)-2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride
SMILESCc1cccc2c1N(C1CCN(CC(=O)Nc3ccccc3C(=O)c3ccccc3)CC1)C(=O)OC2.Cl
InChIInChI=1S/C29H29N3O4.ClH/c1-20-8-7-11-22-19-36-29(35)32(27(20)22)23-14-16-31(17-15-23)18-26(33)30-25-13-6-5-12-24(25)28(34)21-9-3-2-4-10-21;/h2-13,23H,14-19H2,1H3,(H,30,33);1H
InChIKeyIXJMQJPSBHBEGP-UHFFFAOYSA-N
MW520.03 g/mol
LogP5.21
Rot. Bonds6

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

N-(2-benzoylphenyl)-2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride (PubChem CID 10006875) has the molecular formula C29H30ClN3O4 and a molecular weight of 520.03 g/mol. Its IUPAC name is N-(2-benzoylphenyl)-2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-(2-benzoylphenyl)-2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride
PubChem CID10006875
Molecular FormulaC29H30ClN3O4
Molecular Weight520.03 g/mol
Exact Mass519.19
IUPAC NameN-(2-benzoylphenyl)-2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride
SMILESCc1cccc2c1N(C1CCN(CC(=O)Nc3ccccc3C(=O)c3ccccc3)CC1)C(=O)OC2.Cl
InChIInChI=1S/C29H29N3O4.ClH/c1-20-8-7-11-22-19-36-29(35)32(27(20)22)23-14-16-31(17-15-23)18-26(33)30-25-13-6-5-12-24(25)28(34)21-9-3-2-4-10-21;/h2-13,23H,14-19H2,1H3,(H,30,33);1H
InChIKeyIXJMQJPSBHBEGP-UHFFFAOYSA-N
XLogP5.21
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.03
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-{4-[4-(1,4-Dioxo-octahydro-pyrido[1,2-a]pyrazin-2-yl)-butyl]-piperazin-1-yl}-benzoic acid propyl ester
CID 10766754
2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-oxofluoren-3-yl)acetamide;hydrochloride
CID 10051834
N-(4-benzoylphenyl)-2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride
CID 10052376
2-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-oxofluoren-2-yl)acetamide;hydrochloride
CID 10075282
N-(4-acetylphenyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride
CID 10094962
N-(4-Benzoyl-phenyl)-2-[4-(2-oxo-4H-benzo[d][1,3]oxazin-1-yl)-piperidin-1-yl]-acetamide
CID 10096226
2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-oxofluoren-3-yl)acetamide;hydrochloride
CID 10098097
N-(4-benzoylphenyl)-2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride
CID 10325001
2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-oxofluoren-4-yl)acetamide;hydrochloride
CID 10481214
N-(4-acetylphenyl)-2-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride
CID 11753884
N-(4-acetylphenyl)-2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride
CID 11754799
methyl 4-[(2S,4R)-1-acetyl-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate
CID 68184870

Frequently Asked Questions

What is the IUPAC name of N-(2-benzoylphenyl)-2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride?
The IUPAC name of N-(2-benzoylphenyl)-2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride (CID 10006875) is N-(2-benzoylphenyl)-2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride.
What is the SMILES notation for N-(2-benzoylphenyl)-2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride?
The canonical SMILES for N-(2-benzoylphenyl)-2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride is Cc1cccc2c1N(C1CCN(CC(=O)Nc3ccccc3C(=O)c3ccccc3)CC1)C(=O)OC2.Cl.
What is the InChIKey of N-(2-benzoylphenyl)-2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride?
The InChIKey is IXJMQJPSBHBEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4.ClH/c1-20-8-7-11-22-19-36-29(35)32(27(20)22)23-14-16-31(17-15-23)18-26(33)30-25-13-6-5-12-24(25)28(34)21-9-3-2-4-10-21;/h2-13,23H,14-19H2,1H3,(H,30,33);1H.
What are the key properties of N-(2-benzoylphenyl)-2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride?
N-(2-benzoylphenyl)-2-[4-(8-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 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzoylphenyl)-2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride is sourced from PubChem (CID 10006875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).