2-[9-(4-chlorophenyl)-5-ethoxy-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-13-yl]acetonitrile

C22H16ClN5O2 — CID 71570208

IUPAC2-[9-(4-chlorophenyl)-5-ethoxy-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-13-yl]acetonitrile
SMILESCCOc1ccc2c(c1)Oc1ncn3nc(CC#N)nc3c1C2c1ccc(Cl)cc1
InChIInChI=1S/C22H16ClN5O2/c1-2-29-15-7-8-16-17(11-15)30-22-20(19(16)13-3-5-14(23)6-4-13)21-26-18(9-10-24)27-28(21)12-25-22/h3-8,11-12,19H,2,9H2,1H3
InChIKeyDYMZGLXBMADWBN-UHFFFAOYSA-N
MW417.86 g/mol
LogP4.53
Rot. Bonds4

About 2-[9-(4-chlorophenyl)-5-ethoxy-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-13-yl]acetonitrile

2-[9-(4-chlorophenyl)-5-ethoxy-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-13-yl]acetonitrile (PubChem CID 71570208) has the molecular formula C22H16ClN5O2 and a molecular weight of 417.86 g/mol. Its IUPAC name is 2-[9-(4-chlorophenyl)-5-ethoxy-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-13-yl]acetonitrile.

Molecular Properties

Compound Name2-[9-(4-chlorophenyl)-5-ethoxy-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-13-yl]acetonitrile
PubChem CID71570208
Molecular FormulaC22H16ClN5O2
Molecular Weight417.86 g/mol
Exact Mass417.10
IUPAC Name2-[9-(4-chlorophenyl)-5-ethoxy-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-13-yl]acetonitrile
SMILESCCOc1ccc2c(c1)Oc1ncn3nc(CC#N)nc3c1C2c1ccc(Cl)cc1
InChIInChI=1S/C22H16ClN5O2/c1-2-29-15-7-8-16-17(11-15)30-22-20(19(16)13-3-5-14(23)6-4-13)21-26-18(9-10-24)27-28(21)12-25-22/h3-8,11-12,19H,2,9H2,1H3
InChIKeyDYMZGLXBMADWBN-UHFFFAOYSA-N
XLogP4.53
TPSA85.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.86
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[9-(4-chlorophenyl)-5-ethoxy-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-13-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[9-(4-chlorophenyl)-5-ethoxy-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-13-yl]acetonitrile?
The IUPAC name of 2-[9-(4-chlorophenyl)-5-ethoxy-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-13-yl]acetonitrile (CID 71570208) is 2-[9-(4-chlorophenyl)-5-ethoxy-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-13-yl]acetonitrile.
What is the SMILES notation for 2-[9-(4-chlorophenyl)-5-ethoxy-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-13-yl]acetonitrile?
The canonical SMILES for 2-[9-(4-chlorophenyl)-5-ethoxy-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-13-yl]acetonitrile is CCOc1ccc2c(c1)Oc1ncn3nc(CC#N)nc3c1C2c1ccc(Cl)cc1.
What is the InChIKey of 2-[9-(4-chlorophenyl)-5-ethoxy-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-13-yl]acetonitrile?
The InChIKey is DYMZGLXBMADWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN5O2/c1-2-29-15-7-8-16-17(11-15)30-22-20(19(16)13-3-5-14(23)6-4-13)21-26-18(9-10-24)27-28(21)12-25-22/h3-8,11-12,19H,2,9H2,1H3.
What are the key properties of 2-[9-(4-chlorophenyl)-5-ethoxy-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-13-yl]acetonitrile?
2-[9-(4-chlorophenyl)-5-ethoxy-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-13-yl]acetonitrile has a molecular weight of 417.86 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(4-chlorophenyl)-5-ethoxy-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-13-yl]acetonitrile is sourced from PubChem (CID 71570208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).