(12-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl) N-(4-methoxyphenyl)carbamate

C18H17ClN4O3 — CID 122583407

IUPAC(12-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl) N-(4-methoxyphenyl)carbamate
SMILESCOc1ccc(NC(=O)ON2CCc3[nH]c4ncc(Cl)cc4c3C2)cc1
InChIInChI=1S/C18H17ClN4O3/c1-25-13-4-2-12(3-5-13)21-18(24)26-23-7-6-16-15(10-23)14-8-11(19)9-20-17(14)22-16/h2-5,8-9H,6-7,10H2,1H3,(H,20,22)(H,21,24)
InChIKeyRDERQYOOAMJESK-UHFFFAOYSA-N
MW372.81 g/mol
LogP3.75
Rot. Bonds3

About (12-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl) N-(4-methoxyphenyl)carbamate

(12-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl) N-(4-methoxyphenyl)carbamate (PubChem CID 122583407) has the molecular formula C18H17ClN4O3 and a molecular weight of 372.81 g/mol. Its IUPAC name is (12-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl) N-(4-methoxyphenyl)carbamate.

Molecular Properties

Compound Name(12-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl) N-(4-methoxyphenyl)carbamate
PubChem CID122583407
Molecular FormulaC18H17ClN4O3
Molecular Weight372.81 g/mol
Exact Mass372.10
IUPAC Name(12-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl) N-(4-methoxyphenyl)carbamate
SMILESCOc1ccc(NC(=O)ON2CCc3[nH]c4ncc(Cl)cc4c3C2)cc1
InChIInChI=1S/C18H17ClN4O3/c1-25-13-4-2-12(3-5-13)21-18(24)26-23-7-6-16-15(10-23)14-8-11(19)9-20-17(14)22-16/h2-5,8-9H,6-7,10H2,1H3,(H,20,22)(H,21,24)
InChIKeyRDERQYOOAMJESK-UHFFFAOYSA-N
XLogP3.75
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (12-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl) N-(4-methoxyphenyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl) N-(4-methoxyphenyl)carbamate?
The IUPAC name of (12-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl) N-(4-methoxyphenyl)carbamate (CID 122583407) is (12-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl) N-(4-methoxyphenyl)carbamate.
What is the SMILES notation for (12-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl) N-(4-methoxyphenyl)carbamate?
The canonical SMILES for (12-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl) N-(4-methoxyphenyl)carbamate is COc1ccc(NC(=O)ON2CCc3[nH]c4ncc(Cl)cc4c3C2)cc1.
What is the InChIKey of (12-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl) N-(4-methoxyphenyl)carbamate?
The InChIKey is RDERQYOOAMJESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O3/c1-25-13-4-2-12(3-5-13)21-18(24)26-23-7-6-16-15(10-23)14-8-11(19)9-20-17(14)22-16/h2-5,8-9H,6-7,10H2,1H3,(H,20,22)(H,21,24).
What are the key properties of (12-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl) N-(4-methoxyphenyl)carbamate?
(12-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl) N-(4-methoxyphenyl)carbamate has a molecular weight of 372.81 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl) N-(4-methoxyphenyl)carbamate is sourced from PubChem (CID 122583407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).