N-[[3-[4-[4-(methylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C20H21N3O4 — CID 10474127

IUPACN-[[3-[4-[4-(methylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCNc1ccc(-c2ccc(N3CC(CNC(C)=O)OC3=O)cc2)ccc1=O
InChIInChI=1S/C20H21N3O4/c1-13(24)22-11-17-12-23(20(26)27-17)16-7-3-14(4-8-16)15-5-9-18(21-2)19(25)10-6-15/h3-10,17H,11-12H2,1-2H3,(H,21,25)(H,22,24)
InChIKeyKAKXRVVBBNLNRY-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.22
Rot. Bonds5

About N-[[3-[4-[4-(methylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[3-[4-[4-(methylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 10474127) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is N-[[3-[4-[4-(methylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[3-[4-[4-(methylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID10474127
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC NameN-[[3-[4-[4-(methylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCNc1ccc(-c2ccc(N3CC(CNC(C)=O)OC3=O)cc2)ccc1=O
InChIInChI=1S/C20H21N3O4/c1-13(24)22-11-17-12-23(20(26)27-17)16-7-3-14(4-8-16)15-5-9-18(21-2)19(25)10-6-15/h3-10,17H,11-12H2,1-2H3,(H,21,25)(H,22,24)
InChIKeyKAKXRVVBBNLNRY-UHFFFAOYSA-N
XLogP2.22
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(5S)-3-[3-fluoro-4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-2-oxo-oxazolidin-5-yl]methyl]acetamide
CID 11293965
(E)-N-[(E)-5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pent-4-enyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide
CID 25227503
N'-(4-ethylphenyl)-N-(oxolan-2-ylmethyl)oxamide
CID 2883455
N-[[(5S)-3-[4-[4-(aminomethyl)phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 25023632
3-(2-{3-[(3,4-Dimethylphenyl)amino]-1-piperidinyl}-2-oxoethyl)-1,3-oxazolidin-2-one
CID 24790793
2-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methylamino]acetamide
CID 11361985
2-[(Isopropoxycarbonyl)amino]ethyl 4-methylphenylcarbamate
CID 2829175
(S)-N-((3-(4-acetylphenyl)-2-oxooxazolidin-5-yl)methyl)acetamide
CID 9882056
(s)-n-[3-(8,9-Dihydro-7h-benzocyclohepten-2-yl)-2-oxo-oxazolidin-5-ylmethyl]-acetamide
CID 9972011
(S)-N-[2-Oxo-3-(5-oxo-6,7,8,9-tetrahydro-5H-benzocyclohepten-2-yl)-oxazolidin-5-ylmethyl]-acetamide
CID 9995887
(S)-N-[2-Oxo-3-(6,7,8,9-tetrahydro-5H-benzocyclohepten-2-yl)-oxazolidin-5-ylmethyl]-acetamide
CID 10086276
(S)-N-[3-(4-Fluoro-8,9-dihydro-7H-benzocyclohepten-2-yl)-2-oxo-oxazolidin-5-ylmethyl]-acetamide
CID 44418415

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[4-(methylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[3-[4-[4-(methylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 10474127) is N-[[3-[4-[4-(methylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[3-[4-[4-(methylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[3-[4-[4-(methylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CNc1ccc(-c2ccc(N3CC(CNC(C)=O)OC3=O)cc2)ccc1=O.
What is the InChIKey of N-[[3-[4-[4-(methylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is KAKXRVVBBNLNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-13(24)22-11-17-12-23(20(26)27-17)16-7-3-14(4-8-16)15-5-9-18(21-2)19(25)10-6-15/h3-10,17H,11-12H2,1-2H3,(H,21,25)(H,22,24).
What are the key properties of N-[[3-[4-[4-(methylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[3-[4-[4-(methylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 367.41 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-[4-(methylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 10474127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).