5-chloro-6-methoxy-15-(oxan-2-yl)-2,18-dioxa-11,14,15-triazatetracyclo[9.8.0.03,8.012,17]nonadeca-3,5,7,12(17),13-pentaen-16-one

C20H22ClN3O5 — CID 11958293

IUPAC5-chloro-6-methoxy-15-(oxan-2-yl)-2,18-dioxa-11,14,15-triazatetracyclo[9.8.0.03,8.012,17]nonadeca-3,5,7,12(17),13-pentaen-16-one
SMILESCOc1cc2c(cc1Cl)OC1COc3c(cnn(C4CCCCO4)c3=O)N1CC2
InChIInChI=1S/C20H22ClN3O5/c1-26-16-8-12-5-6-23-14-10-22-24(17-4-2-3-7-27-17)20(25)19(14)28-11-18(23)29-15(12)9-13(16)21/h8-10,17-18H,2-7,11H2,1H3
InChIKeyKTERUFXCPWGCGQ-UHFFFAOYSA-N
MW419.87 g/mol
LogP2.76
Rot. Bonds2

About 5-chloro-6-methoxy-15-(oxan-2-yl)-2,18-dioxa-11,14,15-triazatetracyclo[9.8.0.03,8.012,17]nonadeca-3,5,7,12(17),13-pentaen-16-one

5-chloro-6-methoxy-15-(oxan-2-yl)-2,18-dioxa-11,14,15-triazatetracyclo[9.8.0.03,8.012,17]nonadeca-3,5,7,12(17),13-pentaen-16-one (PubChem CID 11958293) has the molecular formula C20H22ClN3O5 and a molecular weight of 419.87 g/mol. Its IUPAC name is 5-chloro-6-methoxy-15-(oxan-2-yl)-2,18-dioxa-11,14,15-triazatetracyclo[9.8.0.03,8.012,17]nonadeca-3,5,7,12(17),13-pentaen-16-one.

Molecular Properties

Compound Name5-chloro-6-methoxy-15-(oxan-2-yl)-2,18-dioxa-11,14,15-triazatetracyclo[9.8.0.03,8.012,17]nonadeca-3,5,7,12(17),13-pentaen-16-one
PubChem CID11958293
Molecular FormulaC20H22ClN3O5
Molecular Weight419.87 g/mol
Exact Mass419.12
IUPAC Name5-chloro-6-methoxy-15-(oxan-2-yl)-2,18-dioxa-11,14,15-triazatetracyclo[9.8.0.03,8.012,17]nonadeca-3,5,7,12(17),13-pentaen-16-one
SMILESCOc1cc2c(cc1Cl)OC1COc3c(cnn(C4CCCCO4)c3=O)N1CC2
InChIInChI=1S/C20H22ClN3O5/c1-26-16-8-12-5-6-23-14-10-22-24(17-4-2-3-7-27-17)20(25)19(14)28-11-18(23)29-15(12)9-13(16)21/h8-10,17-18H,2-7,11H2,1H3
InChIKeyKTERUFXCPWGCGQ-UHFFFAOYSA-N
XLogP2.76
TPSA75.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-chloro-6-methoxy-15-(oxan-2-yl)-2,18-dioxa-11,14,15-triazatetracyclo[9.8.0.03,8.012,17]nonadeca-3,5,7,12(17),13-pentaen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-methoxy-15-(oxan-2-yl)-2,18-dioxa-11,14,15-triazatetracyclo[9.8.0.03,8.012,17]nonadeca-3,5,7,12(17),13-pentaen-16-one?
The IUPAC name of 5-chloro-6-methoxy-15-(oxan-2-yl)-2,18-dioxa-11,14,15-triazatetracyclo[9.8.0.03,8.012,17]nonadeca-3,5,7,12(17),13-pentaen-16-one (CID 11958293) is 5-chloro-6-methoxy-15-(oxan-2-yl)-2,18-dioxa-11,14,15-triazatetracyclo[9.8.0.03,8.012,17]nonadeca-3,5,7,12(17),13-pentaen-16-one.
What is the SMILES notation for 5-chloro-6-methoxy-15-(oxan-2-yl)-2,18-dioxa-11,14,15-triazatetracyclo[9.8.0.03,8.012,17]nonadeca-3,5,7,12(17),13-pentaen-16-one?
The canonical SMILES for 5-chloro-6-methoxy-15-(oxan-2-yl)-2,18-dioxa-11,14,15-triazatetracyclo[9.8.0.03,8.012,17]nonadeca-3,5,7,12(17),13-pentaen-16-one is COc1cc2c(cc1Cl)OC1COc3c(cnn(C4CCCCO4)c3=O)N1CC2.
What is the InChIKey of 5-chloro-6-methoxy-15-(oxan-2-yl)-2,18-dioxa-11,14,15-triazatetracyclo[9.8.0.03,8.012,17]nonadeca-3,5,7,12(17),13-pentaen-16-one?
The InChIKey is KTERUFXCPWGCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O5/c1-26-16-8-12-5-6-23-14-10-22-24(17-4-2-3-7-27-17)20(25)19(14)28-11-18(23)29-15(12)9-13(16)21/h8-10,17-18H,2-7,11H2,1H3.
What are the key properties of 5-chloro-6-methoxy-15-(oxan-2-yl)-2,18-dioxa-11,14,15-triazatetracyclo[9.8.0.03,8.012,17]nonadeca-3,5,7,12(17),13-pentaen-16-one?
5-chloro-6-methoxy-15-(oxan-2-yl)-2,18-dioxa-11,14,15-triazatetracyclo[9.8.0.03,8.012,17]nonadeca-3,5,7,12(17),13-pentaen-16-one has a molecular weight of 419.87 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-methoxy-15-(oxan-2-yl)-2,18-dioxa-11,14,15-triazatetracyclo[9.8.0.03,8.012,17]nonadeca-3,5,7,12(17),13-pentaen-16-one is sourced from PubChem (CID 11958293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).