2-[9-(4-chlorophenyl)-5-methoxy-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

C21H14ClN5O2 — CID 71570207

IUPAC2-[9-(4-chlorophenyl)-5-methoxy-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
SMILESCOc1ccc2c(c1)Oc1ncn3nc(CC#N)nc3c1C2c1ccc(Cl)cc1
InChIInChI=1S/C21H14ClN5O2/c1-28-14-6-7-15-16(10-14)29-21-19(18(15)12-2-4-13(22)5-3-12)20-25-17(8-9-23)26-27(20)11-24-21/h2-7,10-11,18H,8H2,1H3
InChIKeyIQKOCMDRQBKUNT-UHFFFAOYSA-N
MW403.83 g/mol
LogP4.14
Rot. Bonds3

About 2-[9-(4-chlorophenyl)-5-methoxy-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-methoxy-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 71570207) has the molecular formula C21H14ClN5O2 and a molecular weight of 403.83 g/mol. Its IUPAC name is 2-[9-(4-chlorophenyl)-5-methoxy-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-methoxy-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 CID71570207
Molecular FormulaC21H14ClN5O2
Molecular Weight403.83 g/mol
Exact Mass403.08
IUPAC Name2-[9-(4-chlorophenyl)-5-methoxy-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
SMILESCOc1ccc2c(c1)Oc1ncn3nc(CC#N)nc3c1C2c1ccc(Cl)cc1
InChIInChI=1S/C21H14ClN5O2/c1-28-14-6-7-15-16(10-14)29-21-19(18(15)12-2-4-13(22)5-3-12)20-25-17(8-9-23)26-27(20)11-24-21/h2-7,10-11,18H,8H2,1H3
InChIKeyIQKOCMDRQBKUNT-UHFFFAOYSA-N
XLogP4.14
TPSA85.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.83
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[9-(4-chlorophenyl)-5-methoxy-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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Related Compounds

9-(4-Chlorophenyl)-5-methoxy-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaene
CID 71570051
9-(4-Chlorophenyl)-5-methoxy-13-methyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaene
CID 71570053
Ethyl 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-heptaene-13-carboxylate
CID 71570056
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
9-(4-Chlorophenyl)-13-(3-chloropropyl)-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-heptaene
CID 71570212
9-(4-Chlorophenyl)-5-methoxy-13-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaene
CID 71570362
9-(4-Chlorophenyl)-5-ethoxy-13-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaene
CID 71570510
2-(2-Chlorophenyl)-6-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
CID 16724269
6-Methyl-2-propan-2-yl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
CID 16724271
2-(4-Chlorophenyl)-6-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
CID 16724393
6-(Chloromethyl)-2-(4-chlorophenyl)-12,20-dioxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18-octaen-21-one
CID 85809466
[14-(4-chlorophenyl)-13-oxo-13H,14H-chromeno[3',4':5,6]pyrano[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl]acetonitrile
CID 85809467

Frequently Asked Questions

What is the IUPAC name of 2-[9-(4-chlorophenyl)-5-methoxy-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-methoxy-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 71570207) is 2-[9-(4-chlorophenyl)-5-methoxy-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-methoxy-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-methoxy-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 COc1ccc2c(c1)Oc1ncn3nc(CC#N)nc3c1C2c1ccc(Cl)cc1.
What is the InChIKey of 2-[9-(4-chlorophenyl)-5-methoxy-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 IQKOCMDRQBKUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN5O2/c1-28-14-6-7-15-16(10-14)29-21-19(18(15)12-2-4-13(22)5-3-12)20-25-17(8-9-23)26-27(20)11-24-21/h2-7,10-11,18H,8H2,1H3.
What are the key properties of 2-[9-(4-chlorophenyl)-5-methoxy-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-methoxy-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 403.83 g/mol, XLogP of 4.14, 3 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-methoxy-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 71570207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).