2-chloro-4-(13-methyl-4,8-dioxa-14,15,17-triazatetracyclo[9.7.0.03,9.012,16]octadeca-1,3(9),10,12,15,17-hexaen-18-yl)phenol

C20H16ClN3O3 — CID 135990988

IUPAC2-chloro-4-(13-methyl-4,8-dioxa-14,15,17-triazatetracyclo[9.7.0.03,9.012,16]octadeca-1,3(9),10,12,15,17-hexaen-18-yl)phenol
SMILESCc1[nH]nc2nc(-c3ccc(O)c(Cl)c3)c3cc4c(cc3c12)OCCCO4
InChIInChI=1S/C20H16ClN3O3/c1-10-18-12-8-16-17(27-6-2-5-26-16)9-13(12)19(22-20(18)24-23-10)11-3-4-15(25)14(21)7-11/h3-4,7-9,25H,2,5-6H2,1H3,(H,22,23,24)
InChIKeyHKQHPCDBHOSIHN-UHFFFAOYSA-N
MW381.82 g/mol
LogP4.61
Rot. Bonds1

About 2-chloro-4-(13-methyl-4,8-dioxa-14,15,17-triazatetracyclo[9.7.0.03,9.012,16]octadeca-1,3(9),10,12,15,17-hexaen-18-yl)phenol

2-chloro-4-(13-methyl-4,8-dioxa-14,15,17-triazatetracyclo[9.7.0.03,9.012,16]octadeca-1,3(9),10,12,15,17-hexaen-18-yl)phenol (PubChem CID 135990988) has the molecular formula C20H16ClN3O3 and a molecular weight of 381.82 g/mol. Its IUPAC name is 2-chloro-4-(13-methyl-4,8-dioxa-14,15,17-triazatetracyclo[9.7.0.03,9.012,16]octadeca-1,3(9),10,12,15,17-hexaen-18-yl)phenol.

Molecular Properties

Compound Name2-chloro-4-(13-methyl-4,8-dioxa-14,15,17-triazatetracyclo[9.7.0.03,9.012,16]octadeca-1,3(9),10,12,15,17-hexaen-18-yl)phenol
PubChem CID135990988
Molecular FormulaC20H16ClN3O3
Molecular Weight381.82 g/mol
Exact Mass381.09
IUPAC Name2-chloro-4-(13-methyl-4,8-dioxa-14,15,17-triazatetracyclo[9.7.0.03,9.012,16]octadeca-1,3(9),10,12,15,17-hexaen-18-yl)phenol
SMILESCc1[nH]nc2nc(-c3ccc(O)c(Cl)c3)c3cc4c(cc3c12)OCCCO4
InChIInChI=1S/C20H16ClN3O3/c1-10-18-12-8-16-17(27-6-2-5-26-16)9-13(12)19(22-20(18)24-23-10)11-3-4-15(25)14(21)7-11/h3-4,7-9,25H,2,5-6H2,1H3,(H,22,23,24)
InChIKeyHKQHPCDBHOSIHN-UHFFFAOYSA-N
XLogP4.61
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-chloro-4-(13-methyl-4,8-dioxa-14,15,17-triazatetracyclo[9.7.0.03,9.012,16]octadeca-1,3(9),10,12,15,17-hexaen-18-yl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(13-methyl-4,8-dioxa-14,15,17-triazatetracyclo[9.7.0.03,9.012,16]octadeca-1,3(9),10,12,15,17-hexaen-18-yl)phenol?
The IUPAC name of 2-chloro-4-(13-methyl-4,8-dioxa-14,15,17-triazatetracyclo[9.7.0.03,9.012,16]octadeca-1,3(9),10,12,15,17-hexaen-18-yl)phenol (CID 135990988) is 2-chloro-4-(13-methyl-4,8-dioxa-14,15,17-triazatetracyclo[9.7.0.03,9.012,16]octadeca-1,3(9),10,12,15,17-hexaen-18-yl)phenol.
What is the SMILES notation for 2-chloro-4-(13-methyl-4,8-dioxa-14,15,17-triazatetracyclo[9.7.0.03,9.012,16]octadeca-1,3(9),10,12,15,17-hexaen-18-yl)phenol?
The canonical SMILES for 2-chloro-4-(13-methyl-4,8-dioxa-14,15,17-triazatetracyclo[9.7.0.03,9.012,16]octadeca-1,3(9),10,12,15,17-hexaen-18-yl)phenol is Cc1[nH]nc2nc(-c3ccc(O)c(Cl)c3)c3cc4c(cc3c12)OCCCO4.
What is the InChIKey of 2-chloro-4-(13-methyl-4,8-dioxa-14,15,17-triazatetracyclo[9.7.0.03,9.012,16]octadeca-1,3(9),10,12,15,17-hexaen-18-yl)phenol?
The InChIKey is HKQHPCDBHOSIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3/c1-10-18-12-8-16-17(27-6-2-5-26-16)9-13(12)19(22-20(18)24-23-10)11-3-4-15(25)14(21)7-11/h3-4,7-9,25H,2,5-6H2,1H3,(H,22,23,24).
What are the key properties of 2-chloro-4-(13-methyl-4,8-dioxa-14,15,17-triazatetracyclo[9.7.0.03,9.012,16]octadeca-1,3(9),10,12,15,17-hexaen-18-yl)phenol?
2-chloro-4-(13-methyl-4,8-dioxa-14,15,17-triazatetracyclo[9.7.0.03,9.012,16]octadeca-1,3(9),10,12,15,17-hexaen-18-yl)phenol has a molecular weight of 381.82 g/mol, XLogP of 4.61, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(13-methyl-4,8-dioxa-14,15,17-triazatetracyclo[9.7.0.03,9.012,16]octadeca-1,3(9),10,12,15,17-hexaen-18-yl)phenol is sourced from PubChem (CID 135990988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).