13-methyl-2,10-dioxa-13,17,18,21-tetrazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one

C17H14N4O3 — CID 154981660

IUPAC13-methyl-2,10-dioxa-13,17,18,21-tetrazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one
SMILESCN1C(=O)c2cnn3ccc(nc23)OC2c3ccccc3OCC21
InChIInChI=1S/C17H14N4O3/c1-20-12-9-23-13-5-3-2-4-10(13)15(12)24-14-6-7-21-16(19-14)11(8-18-21)17(20)22/h2-8,12,15H,9H2,1H3
InChIKeyWAIONZRYAPGUID-UHFFFAOYSA-N
MW322.32 g/mol
LogP1.70
Rot. Bonds

About 13-methyl-2,10-dioxa-13,17,18,21-tetrazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one

13-methyl-2,10-dioxa-13,17,18,21-tetrazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one (PubChem CID 154981660) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is 13-methyl-2,10-dioxa-13,17,18,21-tetrazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one.

Molecular Properties

Compound Name13-methyl-2,10-dioxa-13,17,18,21-tetrazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one
PubChem CID154981660
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC Name13-methyl-2,10-dioxa-13,17,18,21-tetrazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one
SMILESCN1C(=O)c2cnn3ccc(nc23)OC2c3ccccc3OCC21
InChIInChI=1S/C17H14N4O3/c1-20-12-9-23-13-5-3-2-4-10(13)15(12)24-14-6-7-21-16(19-14)11(8-18-21)17(20)22/h2-8,12,15H,9H2,1H3
InChIKeyWAIONZRYAPGUID-UHFFFAOYSA-N
XLogP1.70
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 13-methyl-2,10-dioxa-13,17,18,21-tetrazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-methyl-2,10-dioxa-13,17,18,21-tetrazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one?
The IUPAC name of 13-methyl-2,10-dioxa-13,17,18,21-tetrazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one (CID 154981660) is 13-methyl-2,10-dioxa-13,17,18,21-tetrazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one.
What is the SMILES notation for 13-methyl-2,10-dioxa-13,17,18,21-tetrazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one?
The canonical SMILES for 13-methyl-2,10-dioxa-13,17,18,21-tetrazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one is CN1C(=O)c2cnn3ccc(nc23)OC2c3ccccc3OCC21.
What is the InChIKey of 13-methyl-2,10-dioxa-13,17,18,21-tetrazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one?
The InChIKey is WAIONZRYAPGUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3/c1-20-12-9-23-13-5-3-2-4-10(13)15(12)24-14-6-7-21-16(19-14)11(8-18-21)17(20)22/h2-8,12,15H,9H2,1H3.
What are the key properties of 13-methyl-2,10-dioxa-13,17,18,21-tetrazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one?
13-methyl-2,10-dioxa-13,17,18,21-tetrazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one has a molecular weight of 322.32 g/mol, XLogP of 1.70, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-2,10-dioxa-13,17,18,21-tetrazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one is sourced from PubChem (CID 154981660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).