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

C22H21N3O2 — CID 4894287

IUPAC14-(3-phenylpropyl)-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one
SMILESO=c1c2oc3nc4c(cc3c2ncn1CCCc1ccccc1)CCCC4
InChIInChI=1S/C22H21N3O2/c26-22-20-19(17-13-16-10-4-5-11-18(16)24-21(17)27-20)23-14-25(22)12-6-9-15-7-2-1-3-8-15/h1-3,7-8,13-14H,4-6,9-12H2
InChIKeyDXQJBFHFTJDPBL-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.05
Rot. Bonds4

About 14-(3-phenylpropyl)-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-phenylpropyl)-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 4894287) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 14-(3-phenylpropyl)-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-phenylpropyl)-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 CID4894287
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name14-(3-phenylpropyl)-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one
SMILESO=c1c2oc3nc4c(cc3c2ncn1CCCc1ccccc1)CCCC4
InChIInChI=1S/C22H21N3O2/c26-22-20-19(17-13-16-10-4-5-11-18(16)24-21(17)27-20)23-14-25(22)12-6-9-15-7-2-1-3-8-15/h1-3,7-8,13-14H,4-6,9-12H2
InChIKeyDXQJBFHFTJDPBL-UHFFFAOYSA-N
XLogP4.05
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 14-(3-phenylpropyl)-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-phenylpropyl)-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-phenylpropyl)-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 4894287) is 14-(3-phenylpropyl)-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-phenylpropyl)-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-phenylpropyl)-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 O=c1c2oc3nc4c(cc3c2ncn1CCCc1ccccc1)CCCC4.
What is the InChIKey of 14-(3-phenylpropyl)-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 DXQJBFHFTJDPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2/c26-22-20-19(17-13-16-10-4-5-11-18(16)24-21(17)27-20)23-14-25(22)12-6-9-15-7-2-1-3-8-15/h1-3,7-8,13-14H,4-6,9-12H2.
What are the key properties of 14-(3-phenylpropyl)-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-phenylpropyl)-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 359.43 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(3-phenylpropyl)-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 4894287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).