2-(15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl)-4-chlorophenol

C18H16ClN5O3 — CID 135569989

IUPAC2-(15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl)-4-chlorophenol
SMILESNC1=NC(c2cc(Cl)ccc2O)n2c(nc3cc4c(cc32)OCCCO4)N1
InChIInChI=1S/C18H16ClN5O3/c19-9-2-3-13(25)10(6-9)16-22-17(20)23-18-21-11-7-14-15(8-12(11)24(16)18)27-5-1-4-26-14/h2-3,6-8,16,25H,1,4-5H2,(H3,20,21,22,23)
InChIKeyVMZNTBXLKWLXGD-UHFFFAOYSA-N
MW385.81 g/mol
LogP2.84
Rot. Bonds1

About 2-(15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl)-4-chlorophenol

2-(15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl)-4-chlorophenol (PubChem CID 135569989) has the molecular formula C18H16ClN5O3 and a molecular weight of 385.81 g/mol. Its IUPAC name is 2-(15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl)-4-chlorophenol.

Molecular Properties

Compound Name2-(15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl)-4-chlorophenol
PubChem CID135569989
Molecular FormulaC18H16ClN5O3
Molecular Weight385.81 g/mol
Exact Mass385.09
IUPAC Name2-(15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl)-4-chlorophenol
SMILESNC1=NC(c2cc(Cl)ccc2O)n2c(nc3cc4c(cc32)OCCCO4)N1
InChIInChI=1S/C18H16ClN5O3/c19-9-2-3-13(25)10(6-9)16-22-17(20)23-18-21-11-7-14-15(8-12(11)24(16)18)27-5-1-4-26-14/h2-3,6-8,16,25H,1,4-5H2,(H3,20,21,22,23)
InChIKeyVMZNTBXLKWLXGD-UHFFFAOYSA-N
XLogP2.84
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.81
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2-(15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl)-4-chlorophenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl)-4-chlorophenol?
The IUPAC name of 2-(15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl)-4-chlorophenol (CID 135569989) is 2-(15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl)-4-chlorophenol.
What is the SMILES notation for 2-(15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl)-4-chlorophenol?
The canonical SMILES for 2-(15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl)-4-chlorophenol is NC1=NC(c2cc(Cl)ccc2O)n2c(nc3cc4c(cc32)OCCCO4)N1.
What is the InChIKey of 2-(15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl)-4-chlorophenol?
The InChIKey is VMZNTBXLKWLXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O3/c19-9-2-3-13(25)10(6-9)16-22-17(20)23-18-21-11-7-14-15(8-12(11)24(16)18)27-5-1-4-26-14/h2-3,6-8,16,25H,1,4-5H2,(H3,20,21,22,23).
What are the key properties of 2-(15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl)-4-chlorophenol?
2-(15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl)-4-chlorophenol has a molecular weight of 385.81 g/mol, XLogP of 2.84, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl)-4-chlorophenol is sourced from PubChem (CID 135569989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).