5-[(13R)-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]-3-chlorobenzene-1,2-diol

C18H16ClN5O4 — CID 135903375

IUPAC5-[(13R)-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]-3-chlorobenzene-1,2-diol
SMILESNC1=N[C@@H](c2cc(O)c(O)c(Cl)c2)n2c(nc3cc4c(cc32)OCCCO4)N1
InChIInChI=1S/C18H16ClN5O4/c19-9-4-8(5-12(25)15(9)26)16-22-17(20)23-18-21-10-6-13-14(7-11(10)24(16)18)28-3-1-2-27-13/h4-7,16,25-26H,1-3H2,(H3,20,21,22,23)/t16-/m1/s1
InChIKeyKGKIWMBOHOKQJW-MRXNPFEDSA-N
MW401.81 g/mol
LogP2.55
Rot. Bonds1

About 5-[(13R)-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]-3-chlorobenzene-1,2-diol

5-[(13R)-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]-3-chlorobenzene-1,2-diol (PubChem CID 135903375) has the molecular formula C18H16ClN5O4 and a molecular weight of 401.81 g/mol. Its IUPAC name is 5-[(13R)-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]-3-chlorobenzene-1,2-diol.

Molecular Properties

Compound Name5-[(13R)-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]-3-chlorobenzene-1,2-diol
PubChem CID135903375
Molecular FormulaC18H16ClN5O4
Molecular Weight401.81 g/mol
Exact Mass401.09
IUPAC Name5-[(13R)-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]-3-chlorobenzene-1,2-diol
SMILESNC1=N[C@@H](c2cc(O)c(O)c(Cl)c2)n2c(nc3cc4c(cc32)OCCCO4)N1
InChIInChI=1S/C18H16ClN5O4/c19-9-4-8(5-12(25)15(9)26)16-22-17(20)23-18-21-10-6-13-14(7-11(10)24(16)18)28-3-1-2-27-13/h4-7,16,25-26H,1-3H2,(H3,20,21,22,23)/t16-/m1/s1
InChIKeyKGKIWMBOHOKQJW-MRXNPFEDSA-N
XLogP2.55
TPSA127.15 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.81
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 5-[(13R)-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]-3-chlorobenzene-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(13R)-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]-3-chlorobenzene-1,2-diol?
The IUPAC name of 5-[(13R)-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]-3-chlorobenzene-1,2-diol (CID 135903375) is 5-[(13R)-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]-3-chlorobenzene-1,2-diol.
What is the SMILES notation for 5-[(13R)-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]-3-chlorobenzene-1,2-diol?
The canonical SMILES for 5-[(13R)-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]-3-chlorobenzene-1,2-diol is NC1=N[C@@H](c2cc(O)c(O)c(Cl)c2)n2c(nc3cc4c(cc32)OCCCO4)N1.
What is the InChIKey of 5-[(13R)-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]-3-chlorobenzene-1,2-diol?
The InChIKey is KGKIWMBOHOKQJW-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H16ClN5O4/c19-9-4-8(5-12(25)15(9)26)16-22-17(20)23-18-21-10-6-13-14(7-11(10)24(16)18)28-3-1-2-27-13/h4-7,16,25-26H,1-3H2,(H3,20,21,22,23)/t16-/m1/s1.
What are the key properties of 5-[(13R)-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]-3-chlorobenzene-1,2-diol?
5-[(13R)-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]-3-chlorobenzene-1,2-diol has a molecular weight of 401.81 g/mol, XLogP of 2.55, 1 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(13R)-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]-3-chlorobenzene-1,2-diol is sourced from PubChem (CID 135903375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).