(2R,6R)-9-chloro-17-iodo-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7(12),8,10,15,17-hexaene

C16H13ClINO — CID 10250214

IUPAC(2R,6R)-9-chloro-17-iodo-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7(12),8,10,15,17-hexaene
SMILESClc1ccc2c(c1)[C@@H]1CNC[C@H]1c1cc(I)ccc1O2
InChIInChI=1S/C16H13ClINO/c17-9-1-3-15-11(5-9)13-7-19-8-14(13)12-6-10(18)2-4-16(12)20-15/h1-6,13-14,19H,7-8H2/t13-,14-/m0/s1
InChIKeySPODRWASBQMSRV-KBPBESRZSA-N
MW397.64 g/mol
LogP4.52
Rot. Bonds

About (2R,6R)-9-chloro-17-iodo-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7(12),8,10,15,17-hexaene

(2R,6R)-9-chloro-17-iodo-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7(12),8,10,15,17-hexaene (PubChem CID 10250214) has the molecular formula C16H13ClINO and a molecular weight of 397.64 g/mol. Its IUPAC name is (2R,6R)-9-chloro-17-iodo-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7(12),8,10,15,17-hexaene.

Molecular Properties

Compound Name(2R,6R)-9-chloro-17-iodo-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7(12),8,10,15,17-hexaene
PubChem CID10250214
Molecular FormulaC16H13ClINO
Molecular Weight397.64 g/mol
Exact Mass396.97
IUPAC Name(2R,6R)-9-chloro-17-iodo-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7(12),8,10,15,17-hexaene
SMILESClc1ccc2c(c1)[C@@H]1CNC[C@H]1c1cc(I)ccc1O2
InChIInChI=1S/C16H13ClINO/c17-9-1-3-15-11(5-9)13-7-19-8-14(13)12-6-10(18)2-4-16(12)20-15/h1-6,13-14,19H,7-8H2/t13-,14-/m0/s1
InChIKeySPODRWASBQMSRV-KBPBESRZSA-N
XLogP4.52
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.64
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (2R,6R)-9-chloro-17-iodo-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7(12),8,10,15,17-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,6R)-9-chloro-17-iodo-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7(12),8,10,15,17-hexaene?
The IUPAC name of (2R,6R)-9-chloro-17-iodo-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7(12),8,10,15,17-hexaene (CID 10250214) is (2R,6R)-9-chloro-17-iodo-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7(12),8,10,15,17-hexaene.
What is the SMILES notation for (2R,6R)-9-chloro-17-iodo-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7(12),8,10,15,17-hexaene?
The canonical SMILES for (2R,6R)-9-chloro-17-iodo-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7(12),8,10,15,17-hexaene is Clc1ccc2c(c1)[C@@H]1CNC[C@H]1c1cc(I)ccc1O2.
What is the InChIKey of (2R,6R)-9-chloro-17-iodo-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7(12),8,10,15,17-hexaene?
The InChIKey is SPODRWASBQMSRV-KBPBESRZSA-N. The full InChI is InChI=1S/C16H13ClINO/c17-9-1-3-15-11(5-9)13-7-19-8-14(13)12-6-10(18)2-4-16(12)20-15/h1-6,13-14,19H,7-8H2/t13-,14-/m0/s1.
What are the key properties of (2R,6R)-9-chloro-17-iodo-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7(12),8,10,15,17-hexaene?
(2R,6R)-9-chloro-17-iodo-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7(12),8,10,15,17-hexaene has a molecular weight of 397.64 g/mol, XLogP of 4.52, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-9-chloro-17-iodo-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7(12),8,10,15,17-hexaene is sourced from PubChem (CID 10250214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).