14-(3-methylbutyl)-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one

C18H21N3O2 — CID 4896393

IUPAC14-(3-methylbutyl)-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one
SMILESCC(C)CCn1cnc2c(oc3nc4c(cc32)CCCC4)c1=O
InChIInChI=1S/C18H21N3O2/c1-11(2)7-8-21-10-19-15-13-9-12-5-3-4-6-14(12)20-17(13)23-16(15)18(21)22/h9-11H,3-8H2,1-2H3
InChIKeyXXDGXRKCWRAWRC-UHFFFAOYSA-N
MW311.39 g/mol
LogP3.46
Rot. Bonds3

About 14-(3-methylbutyl)-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one

14-(3-methylbutyl)-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one (PubChem CID 4896393) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 14-(3-methylbutyl)-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one.

Molecular Properties

Compound Name14-(3-methylbutyl)-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one
PubChem CID4896393
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Name14-(3-methylbutyl)-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one
SMILESCC(C)CCn1cnc2c(oc3nc4c(cc32)CCCC4)c1=O
InChIInChI=1S/C18H21N3O2/c1-11(2)7-8-21-10-19-15-13-9-12-5-3-4-6-14(12)20-17(13)23-16(15)18(21)22/h9-11H,3-8H2,1-2H3
InChIKeyXXDGXRKCWRAWRC-UHFFFAOYSA-N
XLogP3.46
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 14-(3-methylbutyl)-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-(3-methylbutyl)-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one?
The IUPAC name of 14-(3-methylbutyl)-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one (CID 4896393) is 14-(3-methylbutyl)-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one.
What is the SMILES notation for 14-(3-methylbutyl)-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one?
The canonical SMILES for 14-(3-methylbutyl)-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one is CC(C)CCn1cnc2c(oc3nc4c(cc32)CCCC4)c1=O.
What is the InChIKey of 14-(3-methylbutyl)-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one?
The InChIKey is XXDGXRKCWRAWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-11(2)7-8-21-10-19-15-13-9-12-5-3-4-6-14(12)20-17(13)23-16(15)18(21)22/h9-11H,3-8H2,1-2H3.
What are the key properties of 14-(3-methylbutyl)-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one?
14-(3-methylbutyl)-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one has a molecular weight of 311.39 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(3-methylbutyl)-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one is sourced from PubChem (CID 4896393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).