4-[(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]phenol

C18H17N5O3 — CID 135881917

About 4-[(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]phenol

4-[(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]phenol (PubChem CID 135881917) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is 4-[(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]phenol.

Molecular Properties

• Compound Name: 4-[(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]phenol
• PubChem CID: 135881917
• Molecular Formula: C18H17N5O3
• Molecular Weight: 351.37 g/mol
• Exact Mass: 351.13
• IUPAC Name: 4-[(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]phenol
• SMILES: NC1=N[C@@H](c2ccc(O)cc2)n2c(nc3cc4c(cc32)OCCCO4)N1
• InChI: InChI=1S/C18H17N5O3/c19-17-21-16(10-2-4-11(24)5-3-10)23-13-9-15-14(25-6-1-7-26-15)8-12(13)20-18(23)22-17/h2-5,8-9,16,24H,1,6-7H2,(H3,19,20,21,22)/t16-/m1/s1
• InChIKey: KTOKFDYYCYTQLL-MRXNPFEDSA-N
• XLogP: 2.19
• TPSA: 106.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.37
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(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]phenol?

The IUPAC name of 4-[(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]phenol (CID 135881917) is 4-[(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]phenol.

What is the SMILES notation for 4-[(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]phenol?

The canonical SMILES for 4-[(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]phenol is NC1=N[C@@H](c2ccc(O)cc2)n2c(nc3cc4c(cc32)OCCCO4)N1.

What is the InChIKey of 4-[(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]phenol?

The InChIKey is KTOKFDYYCYTQLL-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H17N5O3/c19-17-21-16(10-2-4-11(24)5-3-10)23-13-9-15-14(25-6-1-7-26-15)8-12(13)20-18(23)22-17/h2-5,8-9,16,24H,1,6-7H2,(H3,19,20,21,22)/t16-/m1/s1.

What are the key properties of 4-[(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]phenol?

4-[(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]phenol has a molecular weight of 351.37 g/mol, XLogP of 2.19, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(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]phenol is sourced from PubChem (CID 135881917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).