2-(15-chloro-3-oxo-2,4,5,7,10-pentazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),5,10,13,15-pentaen-4-yl)-N-[(3-methoxyphenyl)methyl]acetamide

C21H19ClN6O3 — CID 95808472

IUPAC2-(15-chloro-3-oxo-2,4,5,7,10-pentazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),5,10,13,15-pentaen-4-yl)-N-[(3-methoxyphenyl)methyl]acetamide
SMILESCOc1cccc(CNC(=O)Cn2nc3n(c2=O)-c2cc(Cl)ccc2C2=NCCN23)c1
InChIInChI=1S/C21H19ClN6O3/c1-31-15-4-2-3-13(9-15)11-24-18(29)12-27-21(30)28-17-10-14(22)5-6-16(17)19-23-7-8-26(19)20(28)25-27/h2-6,9-10H,7-8,11-12H2,1H3,(H,24,29)
InChIKeyCJCOPLLNPFZJSF-UHFFFAOYSA-N
MW438.88 g/mol
LogP1.59
Rot. Bonds5

About 2-(15-chloro-3-oxo-2,4,5,7,10-pentazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),5,10,13,15-pentaen-4-yl)-N-[(3-methoxyphenyl)methyl]acetamide

2-(15-chloro-3-oxo-2,4,5,7,10-pentazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),5,10,13,15-pentaen-4-yl)-N-[(3-methoxyphenyl)methyl]acetamide (PubChem CID 95808472) has the molecular formula C21H19ClN6O3 and a molecular weight of 438.88 g/mol. Its IUPAC name is 2-(15-chloro-3-oxo-2,4,5,7,10-pentazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),5,10,13,15-pentaen-4-yl)-N-[(3-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(15-chloro-3-oxo-2,4,5,7,10-pentazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),5,10,13,15-pentaen-4-yl)-N-[(3-methoxyphenyl)methyl]acetamide
PubChem CID95808472
Molecular FormulaC21H19ClN6O3
Molecular Weight438.88 g/mol
Exact Mass438.12
IUPAC Name2-(15-chloro-3-oxo-2,4,5,7,10-pentazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),5,10,13,15-pentaen-4-yl)-N-[(3-methoxyphenyl)methyl]acetamide
SMILESCOc1cccc(CNC(=O)Cn2nc3n(c2=O)-c2cc(Cl)ccc2C2=NCCN23)c1
InChIInChI=1S/C21H19ClN6O3/c1-31-15-4-2-3-13(9-15)11-24-18(29)12-27-21(30)28-17-10-14(22)5-6-16(17)19-23-7-8-26(19)20(28)25-27/h2-6,9-10H,7-8,11-12H2,1H3,(H,24,29)
InChIKeyCJCOPLLNPFZJSF-UHFFFAOYSA-N
XLogP1.59
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.88
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(15-chloro-3-oxo-2,4,5,7,10-pentazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),5,10,13,15-pentaen-4-yl)-N-[(3-methoxyphenyl)methyl]acetamide with MolForge

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Related Compounds

15-chloro-4-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-2,4,5,7,10-pentazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),5,10,13,15-pentaen-3-one
CID 110219784
2-[6-(4-methoxyphenyl)-3,5-dioxo-7H-imidazo[5,1-c][1,2,4]triazol-2-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 51138342
N-[(3-methoxyphenyl)methyl]-2-[10-(4-methylphenyl)-7-oxo-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-8-yl]acetamide
CID 92558569
2-(2,4-dichlorophenyl)-N-[(3-methoxyphenyl)methyl]acetamide
CID 9495803
N-[(3-methoxyphenyl)methyl]-2-(3-naphthalen-1-yl-6-oxopyridazin-1-yl)acetamide
CID 7664920
2-(5-oxo-1,3,4,6,14-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-2,7,9,11,13-pentaen-4-yl)-N-(2-phenylethyl)acetamide
CID 46960108
N-[(3-methoxyphenyl)methyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 47111335
2-(4-chlorophenyl)sulfanyl-N-[(3-methoxyphenyl)methyl]acetamide
CID 18074647
N-[(3-methoxyphenyl)methyl]-2-(5-methyl-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetamide
CID 50927047
5-iodo-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylic acid
CID 166720894
2-(6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)-N-[(3-methoxyphenyl)methyl]acetamide
CID 53077894
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 7471723

Frequently Asked Questions

What is the IUPAC name of 2-(15-chloro-3-oxo-2,4,5,7,10-pentazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),5,10,13,15-pentaen-4-yl)-N-[(3-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-(15-chloro-3-oxo-2,4,5,7,10-pentazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),5,10,13,15-pentaen-4-yl)-N-[(3-methoxyphenyl)methyl]acetamide (CID 95808472) is 2-(15-chloro-3-oxo-2,4,5,7,10-pentazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),5,10,13,15-pentaen-4-yl)-N-[(3-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-(15-chloro-3-oxo-2,4,5,7,10-pentazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),5,10,13,15-pentaen-4-yl)-N-[(3-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-(15-chloro-3-oxo-2,4,5,7,10-pentazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),5,10,13,15-pentaen-4-yl)-N-[(3-methoxyphenyl)methyl]acetamide is COc1cccc(CNC(=O)Cn2nc3n(c2=O)-c2cc(Cl)ccc2C2=NCCN23)c1.
What is the InChIKey of 2-(15-chloro-3-oxo-2,4,5,7,10-pentazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),5,10,13,15-pentaen-4-yl)-N-[(3-methoxyphenyl)methyl]acetamide?
The InChIKey is CJCOPLLNPFZJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O3/c1-31-15-4-2-3-13(9-15)11-24-18(29)12-27-21(30)28-17-10-14(22)5-6-16(17)19-23-7-8-26(19)20(28)25-27/h2-6,9-10H,7-8,11-12H2,1H3,(H,24,29).
What are the key properties of 2-(15-chloro-3-oxo-2,4,5,7,10-pentazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),5,10,13,15-pentaen-4-yl)-N-[(3-methoxyphenyl)methyl]acetamide?
2-(15-chloro-3-oxo-2,4,5,7,10-pentazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),5,10,13,15-pentaen-4-yl)-N-[(3-methoxyphenyl)methyl]acetamide has a molecular weight of 438.88 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(15-chloro-3-oxo-2,4,5,7,10-pentazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),5,10,13,15-pentaen-4-yl)-N-[(3-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 95808472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).