17-chlorospiro[4,13-dioxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene-5,1'-cyclohexane]-3-one

C20H18ClNO3 — CID 10383594

IUPAC17-chlorospiro[4,13-dioxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene-5,1'-cyclohexane]-3-one
SMILESO=C1OC2(CCCCC2)C2c3ccccc3Oc3ccc(Cl)cc3N12
InChIInChI=1S/C20H18ClNO3/c21-13-8-9-17-15(12-13)22-18(14-6-2-3-7-16(14)24-17)20(25-19(22)23)10-4-1-5-11-20/h2-3,6-9,12,18H,1,4-5,10-11H2
InChIKeyJCRUEMKXGHBXRF-UHFFFAOYSA-N
MW355.82 g/mol
LogP5.85
Rot. Bonds

About 17-chlorospiro[4,13-dioxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene-5,1'-cyclohexane]-3-one

17-chlorospiro[4,13-dioxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene-5,1'-cyclohexane]-3-one (PubChem CID 10383594) has the molecular formula C20H18ClNO3 and a molecular weight of 355.82 g/mol. Its IUPAC name is 17-chlorospiro[4,13-dioxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene-5,1'-cyclohexane]-3-one.

Molecular Properties

Compound Name17-chlorospiro[4,13-dioxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene-5,1'-cyclohexane]-3-one
PubChem CID10383594
Molecular FormulaC20H18ClNO3
Molecular Weight355.82 g/mol
Exact Mass355.10
IUPAC Name17-chlorospiro[4,13-dioxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene-5,1'-cyclohexane]-3-one
SMILESO=C1OC2(CCCCC2)C2c3ccccc3Oc3ccc(Cl)cc3N12
InChIInChI=1S/C20H18ClNO3/c21-13-8-9-17-15(12-13)22-18(14-6-2-3-7-16(14)24-17)20(25-19(22)23)10-4-1-5-11-20/h2-3,6-9,12,18H,1,4-5,10-11H2
InChIKeyJCRUEMKXGHBXRF-UHFFFAOYSA-N
XLogP5.85
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.82
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 17-chlorospiro[4,13-dioxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene-5,1'-cyclohexane]-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-chlorospiro[4,13-dioxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene-5,1'-cyclohexane]-3-one?
The IUPAC name of 17-chlorospiro[4,13-dioxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene-5,1'-cyclohexane]-3-one (CID 10383594) is 17-chlorospiro[4,13-dioxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene-5,1'-cyclohexane]-3-one.
What is the SMILES notation for 17-chlorospiro[4,13-dioxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene-5,1'-cyclohexane]-3-one?
The canonical SMILES for 17-chlorospiro[4,13-dioxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene-5,1'-cyclohexane]-3-one is O=C1OC2(CCCCC2)C2c3ccccc3Oc3ccc(Cl)cc3N12.
What is the InChIKey of 17-chlorospiro[4,13-dioxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene-5,1'-cyclohexane]-3-one?
The InChIKey is JCRUEMKXGHBXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO3/c21-13-8-9-17-15(12-13)22-18(14-6-2-3-7-16(14)24-17)20(25-19(22)23)10-4-1-5-11-20/h2-3,6-9,12,18H,1,4-5,10-11H2.
What are the key properties of 17-chlorospiro[4,13-dioxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene-5,1'-cyclohexane]-3-one?
17-chlorospiro[4,13-dioxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene-5,1'-cyclohexane]-3-one has a molecular weight of 355.82 g/mol, XLogP of 5.85, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-chlorospiro[4,13-dioxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene-5,1'-cyclohexane]-3-one is sourced from PubChem (CID 10383594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).