N-(3-chloro-4-methoxyphenyl)-2-(4-cyclopropyl-7-oxo-2,3,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide

C21H18ClN5O3 — CID 53172355

IUPACN-(3-chloro-4-methoxyphenyl)-2-(4-cyclopropyl-7-oxo-2,3,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide
SMILESCOc1ccc(NC(=O)Cn2c(=O)c3cc(C4CC4)nn3c3ncccc32)cc1Cl
InChIInChI=1S/C21H18ClN5O3/c1-30-18-7-6-13(9-14(18)22)24-19(28)11-26-16-3-2-8-23-20(16)27-17(21(26)29)10-15(25-27)12-4-5-12/h2-3,6-10,12H,4-5,11H2,1H3,(H,24,28)
InChIKeyPSYUDDCXBCPYTB-UHFFFAOYSA-N
MW423.86 g/mol
LogP3.22
Rot. Bonds5

About N-(3-chloro-4-methoxyphenyl)-2-(4-cyclopropyl-7-oxo-2,3,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide

N-(3-chloro-4-methoxyphenyl)-2-(4-cyclopropyl-7-oxo-2,3,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide (PubChem CID 53172355) has the molecular formula C21H18ClN5O3 and a molecular weight of 423.86 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-(4-cyclopropyl-7-oxo-2,3,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-2-(4-cyclopropyl-7-oxo-2,3,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide
PubChem CID53172355
Molecular FormulaC21H18ClN5O3
Molecular Weight423.86 g/mol
Exact Mass423.11
IUPAC NameN-(3-chloro-4-methoxyphenyl)-2-(4-cyclopropyl-7-oxo-2,3,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide
SMILESCOc1ccc(NC(=O)Cn2c(=O)c3cc(C4CC4)nn3c3ncccc32)cc1Cl
InChIInChI=1S/C21H18ClN5O3/c1-30-18-7-6-13(9-14(18)22)24-19(28)11-26-16-3-2-8-23-20(16)27-17(21(26)29)10-15(25-27)12-4-5-12/h2-3,6-10,12H,4-5,11H2,1H3,(H,24,28)
InChIKeyPSYUDDCXBCPYTB-UHFFFAOYSA-N
XLogP3.22
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.86
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-(4-cyclopropyl-7-oxo-2,3,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-(4-cyclopropyl-7-oxo-2,3,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide (CID 53172355) is N-(3-chloro-4-methoxyphenyl)-2-(4-cyclopropyl-7-oxo-2,3,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-2-(4-cyclopropyl-7-oxo-2,3,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-(4-cyclopropyl-7-oxo-2,3,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide is COc1ccc(NC(=O)Cn2c(=O)c3cc(C4CC4)nn3c3ncccc32)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2-(4-cyclopropyl-7-oxo-2,3,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide?
The InChIKey is PSYUDDCXBCPYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O3/c1-30-18-7-6-13(9-14(18)22)24-19(28)11-26-16-3-2-8-23-20(16)27-17(21(26)29)10-15(25-27)12-4-5-12/h2-3,6-10,12H,4-5,11H2,1H3,(H,24,28).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-2-(4-cyclopropyl-7-oxo-2,3,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide?
N-(3-chloro-4-methoxyphenyl)-2-(4-cyclopropyl-7-oxo-2,3,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide has a molecular weight of 423.86 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-2-(4-cyclopropyl-7-oxo-2,3,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide is sourced from PubChem (CID 53172355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).