2-chloro-N-[4-[(12-methyl-4,7-dioxa-11,13,14,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14,16-hexaen-16-yl)amino]butyl]benzamide

C23H23ClN6O3 — CID 135276234

IUPAC2-chloro-N-[4-[(12-methyl-4,7-dioxa-11,13,14,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14,16-hexaen-16-yl)amino]butyl]benzamide
SMILESCc1nnc2c(NCCCCNC(=O)c3ccccc3Cl)nc3cc4c(cc3n12)OCCO4
InChIInChI=1S/C23H23ClN6O3/c1-14-28-29-22-21(25-8-4-5-9-26-23(31)15-6-2-3-7-16(15)24)27-17-12-19-20(33-11-10-32-19)13-18(17)30(14)22/h2-3,6-7,12-13H,4-5,8-11H2,1H3,(H,25,27)(H,26,31)
InChIKeyCGPCYVJLWUKHHW-UHFFFAOYSA-N
MW466.93 g/mol
LogP3.63
Rot. Bonds7

About 2-chloro-N-[4-[(12-methyl-4,7-dioxa-11,13,14,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14,16-hexaen-16-yl)amino]butyl]benzamide

2-chloro-N-[4-[(12-methyl-4,7-dioxa-11,13,14,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14,16-hexaen-16-yl)amino]butyl]benzamide (PubChem CID 135276234) has the molecular formula C23H23ClN6O3 and a molecular weight of 466.93 g/mol. Its IUPAC name is 2-chloro-N-[4-[(12-methyl-4,7-dioxa-11,13,14,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14,16-hexaen-16-yl)amino]butyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[(12-methyl-4,7-dioxa-11,13,14,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14,16-hexaen-16-yl)amino]butyl]benzamide
PubChem CID135276234
Molecular FormulaC23H23ClN6O3
Molecular Weight466.93 g/mol
Exact Mass466.15
IUPAC Name2-chloro-N-[4-[(12-methyl-4,7-dioxa-11,13,14,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14,16-hexaen-16-yl)amino]butyl]benzamide
SMILESCc1nnc2c(NCCCCNC(=O)c3ccccc3Cl)nc3cc4c(cc3n12)OCCO4
InChIInChI=1S/C23H23ClN6O3/c1-14-28-29-22-21(25-8-4-5-9-26-23(31)15-6-2-3-7-16(15)24)27-17-12-19-20(33-11-10-32-19)13-18(17)30(14)22/h2-3,6-7,12-13H,4-5,8-11H2,1H3,(H,25,27)(H,26,31)
InChIKeyCGPCYVJLWUKHHW-UHFFFAOYSA-N
XLogP3.63
TPSA102.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.93
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-chloro-N-[4-[(12-methyl-4,7-dioxa-11,13,14,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14,16-hexaen-16-yl)amino]butyl]benzamide with MolForge

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Related Compounds

1-[2-chloro-5-(2-methylpropoxy)phenyl]-N,4-dimethyl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
CID 137349270
1-(2-chloro-5-methoxyphenyl)-4-methyl-N-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
CID 137349274
1-[2-chloro-5-[(2-methylpropan-2-yl)oxy]phenyl]-4-methyl-N-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
CID 137349275
1-[2-chloro-5-[(2-methylpropan-2-yl)oxy]phenyl]-N,4-dimethyl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
CID 145955706
1-[2-chloro-5-[(2-methylpropan-2-yl)oxy]phenyl]-4-methyl-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
CID 145955921
1-(2-chloro-5-propan-2-yloxyphenyl)-N,4-dimethyl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
CID 145955963
1-[2-chloro-5-(2-methylpropoxy)phenyl]-4-methyl-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
CID 145957188
1-[2-chloro-5-(2-methylpropoxy)phenyl]-4-methyl-N-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
CID 145958637
N-[(4-Ethoxy-3-methoxyphenyl)methyl]-3-({[1,2,3,4]tetrazolo[1,5-A]quinoxalin-4-YL}amino)benzamide
CID 15990037
N-tert-butyl-1-(2-chloro-5-propan-2-yloxyphenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
CID 145950523
N-tert-butyl-1-[2-chloro-5-(2-methylpropoxy)phenyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
CID 145951127
1-(2-chloro-5-propan-2-yloxyphenyl)-4-methyl-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
CID 145953875

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[(12-methyl-4,7-dioxa-11,13,14,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14,16-hexaen-16-yl)amino]butyl]benzamide?
The IUPAC name of 2-chloro-N-[4-[(12-methyl-4,7-dioxa-11,13,14,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14,16-hexaen-16-yl)amino]butyl]benzamide (CID 135276234) is 2-chloro-N-[4-[(12-methyl-4,7-dioxa-11,13,14,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14,16-hexaen-16-yl)amino]butyl]benzamide.
What is the SMILES notation for 2-chloro-N-[4-[(12-methyl-4,7-dioxa-11,13,14,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14,16-hexaen-16-yl)amino]butyl]benzamide?
The canonical SMILES for 2-chloro-N-[4-[(12-methyl-4,7-dioxa-11,13,14,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14,16-hexaen-16-yl)amino]butyl]benzamide is Cc1nnc2c(NCCCCNC(=O)c3ccccc3Cl)nc3cc4c(cc3n12)OCCO4.
What is the InChIKey of 2-chloro-N-[4-[(12-methyl-4,7-dioxa-11,13,14,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14,16-hexaen-16-yl)amino]butyl]benzamide?
The InChIKey is CGPCYVJLWUKHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O3/c1-14-28-29-22-21(25-8-4-5-9-26-23(31)15-6-2-3-7-16(15)24)27-17-12-19-20(33-11-10-32-19)13-18(17)30(14)22/h2-3,6-7,12-13H,4-5,8-11H2,1H3,(H,25,27)(H,26,31).
What are the key properties of 2-chloro-N-[4-[(12-methyl-4,7-dioxa-11,13,14,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14,16-hexaen-16-yl)amino]butyl]benzamide?
2-chloro-N-[4-[(12-methyl-4,7-dioxa-11,13,14,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14,16-hexaen-16-yl)amino]butyl]benzamide has a molecular weight of 466.93 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[(12-methyl-4,7-dioxa-11,13,14,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14,16-hexaen-16-yl)amino]butyl]benzamide is sourced from PubChem (CID 135276234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).