N-[(3-chlorophenyl)methyl]-2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide

C20H19ClN4O3 — CID 20893557

IUPACN-[(3-chlorophenyl)methyl]-2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide
SMILESCCc1nn(C(C)C(=O)NCc2cccc(Cl)c2)c(=O)c2cc3occc3n12
InChIInChI=1S/C20H19ClN4O3/c1-3-18-23-25(20(27)16-10-17-15(24(16)18)7-8-28-17)12(2)19(26)22-11-13-5-4-6-14(21)9-13/h4-10,12H,3,11H2,1-2H3,(H,22,26)
InChIKeyYHPZHIFBPQBFNG-UHFFFAOYSA-N
MW398.85 g/mol
LogP3.34
Rot. Bonds5

About N-[(3-chlorophenyl)methyl]-2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide

N-[(3-chlorophenyl)methyl]-2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide (PubChem CID 20893557) has the molecular formula C20H19ClN4O3 and a molecular weight of 398.85 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide
PubChem CID20893557
Molecular FormulaC20H19ClN4O3
Molecular Weight398.85 g/mol
Exact Mass398.11
IUPAC NameN-[(3-chlorophenyl)methyl]-2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide
SMILESCCc1nn(C(C)C(=O)NCc2cccc(Cl)c2)c(=O)c2cc3occc3n12
InChIInChI=1S/C20H19ClN4O3/c1-3-18-23-25(20(27)16-10-17-15(24(16)18)7-8-28-17)12(2)19(26)22-11-13-5-4-6-14(21)9-13/h4-10,12H,3,11H2,1-2H3,(H,22,26)
InChIKeyYHPZHIFBPQBFNG-UHFFFAOYSA-N
XLogP3.34
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(3-chlorophenyl)methyl]-2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide with MolForge

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Related Compounds

N-[(3-chlorophenyl)methyl]-4-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide
CID 20893613
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N-[(3-chlorophenyl)methyl]-2-(2,5-dioxopyrrolidin-1-yl)butanamide
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2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-methoxy-N-methylacetamide
CID 16674227
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N-[(3-chlorophenyl)methyl]-3,3-dimethyl-2-propan-2-ylbutanamide
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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide (CID 20893557) is N-[(3-chlorophenyl)methyl]-2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide is CCc1nn(C(C)C(=O)NCc2cccc(Cl)c2)c(=O)c2cc3occc3n12.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide?
The InChIKey is YHPZHIFBPQBFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O3/c1-3-18-23-25(20(27)16-10-17-15(24(16)18)7-8-28-17)12(2)19(26)22-11-13-5-4-6-14(21)9-13/h4-10,12H,3,11H2,1-2H3,(H,22,26).
What are the key properties of N-[(3-chlorophenyl)methyl]-2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide?
N-[(3-chlorophenyl)methyl]-2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide has a molecular weight of 398.85 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide is sourced from PubChem (CID 20893557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).