N-[(4-chlorophenyl)methyl]-1-formamido-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide

C20H21ClN4O4 — CID 143867128

IUPACN-[(4-chlorophenyl)methyl]-1-formamido-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide
SMILESO=CNC12CCC(CC1)Cn1c2nc(C(=O)NCc2ccc(Cl)cc2)c(O)c1=O
InChIInChI=1S/C20H21ClN4O4/c21-14-3-1-12(2-4-14)9-22-17(28)15-16(27)18(29)25-10-13-5-7-20(8-6-13,23-11-26)19(25)24-15/h1-4,11,13,27H,5-10H2,(H,22,28)(H,23,26)
InChIKeyGCHYSTOBGYMOCQ-UHFFFAOYSA-N
MW416.87 g/mol
LogP1.68
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-1-formamido-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide

N-[(4-chlorophenyl)methyl]-1-formamido-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide (PubChem CID 143867128) has the molecular formula C20H21ClN4O4 and a molecular weight of 416.87 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-1-formamido-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-1-formamido-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide
PubChem CID143867128
Molecular FormulaC20H21ClN4O4
Molecular Weight416.87 g/mol
Exact Mass416.13
IUPAC NameN-[(4-chlorophenyl)methyl]-1-formamido-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide
SMILESO=CNC12CCC(CC1)Cn1c2nc(C(=O)NCc2ccc(Cl)cc2)c(O)c1=O
InChIInChI=1S/C20H21ClN4O4/c21-14-3-1-12(2-4-14)9-22-17(28)15-16(27)18(29)25-10-13-5-7-20(8-6-13,23-11-26)19(25)24-15/h1-4,11,13,27H,5-10H2,(H,22,28)(H,23,26)
InChIKeyGCHYSTOBGYMOCQ-UHFFFAOYSA-N
XLogP1.68
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.87
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[[2-(diethylamino)-2-oxoethyl]amino]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide
CID 162667696
N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1-[(2-oxo-2-piperazin-1-ylacetyl)amino]-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide;2-methoxyacetaldehyde
CID 143867155
(1S)-N-[(4-fluorophenyl)methyl]-1-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoacetyl]amino]-5-hydroxy-6-oxo-3,7-diazatricyclo[8.2.1.02,7]trideca-2,4-diene-4-carboxamide
CID 143867122
N-[5-hydroxy-6-oxo-4-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methylcarbamoyl]-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide
CID 90097920
10-[2-(dimethylamino)-2-oxoethoxy]-10-ethyl-N-[(4-fluorophenyl)methyl]-3-hydroxy-7-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[1,2-a]azepine-2-carboxamide
CID 70970019
9-amino-9-ethyl-N-[(4-fluorophenyl)methyl]-3-hydroxy-7-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-2-carboxamide
CID 66595225
N-[(4-fluoro-3-methylphenyl)methyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-9,1'-cyclopentane]-2-carboxamide
CID 54704309
9-fluoro-N-[(4-fluoro-3-methylphenyl)methyl]-5-hydroxy-6-oxo-1-(2-oxopropylamino)-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide
CID 67960211
3-hydroxy-9,9-dimethyl-N-[(4-methylphenyl)methyl]-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54717556
N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-7,8-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide
CID 54684172
N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,8-dihydropyrimido[2,1-d][1,2,5]thiadiazine-2-carboxamide
CID 91251624
N'-[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-9-fluoro-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide
CID 57336780

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-1-formamido-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-1-formamido-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide (CID 143867128) is N-[(4-chlorophenyl)methyl]-1-formamido-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-1-formamido-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-1-formamido-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide is O=CNC12CCC(CC1)Cn1c2nc(C(=O)NCc2ccc(Cl)cc2)c(O)c1=O.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-1-formamido-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide?
The InChIKey is GCHYSTOBGYMOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O4/c21-14-3-1-12(2-4-14)9-22-17(28)15-16(27)18(29)25-10-13-5-7-20(8-6-13,23-11-26)19(25)24-15/h1-4,11,13,27H,5-10H2,(H,22,28)(H,23,26).
What are the key properties of N-[(4-chlorophenyl)methyl]-1-formamido-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide?
N-[(4-chlorophenyl)methyl]-1-formamido-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide has a molecular weight of 416.87 g/mol, XLogP of 1.68, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-1-formamido-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide is sourced from PubChem (CID 143867128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).