17-(methylamino)-8,14-dioxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,21-hexaen-20-one

C18H21N5O3 — CID 162650709

IUPAC17-(methylamino)-8,14-dioxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,21-hexaen-20-one
SMILESCNc1nc2nc3c1[nH]c(=O)n3Cc1cccc(c1)OCCCCCO2
InChIInChI=1S/C18H21N5O3/c1-19-15-14-16-22-17(21-15)26-9-4-2-3-8-25-13-7-5-6-12(10-13)11-23(16)18(24)20-14/h5-7,10H,2-4,8-9,11H2,1H3,(H,20,24)(H,19,21,22)
InChIKeyVRGRKKSAGJKMRY-UHFFFAOYSA-N
MW355.40 g/mol
LogP2.15
Rot. Bonds1

About 17-(methylamino)-8,14-dioxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,21-hexaen-20-one

17-(methylamino)-8,14-dioxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,21-hexaen-20-one (PubChem CID 162650709) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is 17-(methylamino)-8,14-dioxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,21-hexaen-20-one.

Molecular Properties

Compound Name17-(methylamino)-8,14-dioxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,21-hexaen-20-one
PubChem CID162650709
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Name17-(methylamino)-8,14-dioxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,21-hexaen-20-one
SMILESCNc1nc2nc3c1[nH]c(=O)n3Cc1cccc(c1)OCCCCCO2
InChIInChI=1S/C18H21N5O3/c1-19-15-14-16-22-17(21-15)26-9-4-2-3-8-25-13-7-5-6-12(10-13)11-23(16)18(24)20-14/h5-7,10H,2-4,8-9,11H2,1H3,(H,20,24)(H,19,21,22)
InChIKeyVRGRKKSAGJKMRY-UHFFFAOYSA-N
XLogP2.15
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 17-(methylamino)-8,14-dioxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,21-hexaen-20-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-(methylamino)-8,14-dioxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,21-hexaen-20-one?
The IUPAC name of 17-(methylamino)-8,14-dioxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,21-hexaen-20-one (CID 162650709) is 17-(methylamino)-8,14-dioxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,21-hexaen-20-one.
What is the SMILES notation for 17-(methylamino)-8,14-dioxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,21-hexaen-20-one?
The canonical SMILES for 17-(methylamino)-8,14-dioxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,21-hexaen-20-one is CNc1nc2nc3c1[nH]c(=O)n3Cc1cccc(c1)OCCCCCO2.
What is the InChIKey of 17-(methylamino)-8,14-dioxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,21-hexaen-20-one?
The InChIKey is VRGRKKSAGJKMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-19-15-14-16-22-17(21-15)26-9-4-2-3-8-25-13-7-5-6-12(10-13)11-23(16)18(24)20-14/h5-7,10H,2-4,8-9,11H2,1H3,(H,20,24)(H,19,21,22).
What are the key properties of 17-(methylamino)-8,14-dioxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,21-hexaen-20-one?
17-(methylamino)-8,14-dioxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,21-hexaen-20-one has a molecular weight of 355.40 g/mol, XLogP of 2.15, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(methylamino)-8,14-dioxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,21-hexaen-20-one is sourced from PubChem (CID 162650709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).