6-[15-(1,1-difluoroethyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraen-3-ol

C38H44F2N4O — CID 89136987

IUPAC6-[15-(1,1-difluoroethyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraen-3-ol
SMILESCCC12CCCN3CCC4(C(=Nc5c(C6CC7(C(C)(F)F)CCCN8CCc9c(n6c6ccccc96)C87)ccc(O)c54)CC1)C32
InChIInChI=1S/C38H44F2N4O/c1-3-36-14-6-19-43-21-17-38(34(36)43)29(12-16-36)41-31-25(10-11-28(45)30(31)38)27-22-37(35(2,39)40)15-7-18-42-20-13-24-23-8-4-5-9-26(23)44(27)32(24)33(37)42/h4-5,8-11,27,33-34,45H,3,6-7,12-22H2,1-2H3
InChIKeyCTTPHTGXBPGDJG-UHFFFAOYSA-N
MW610.79 g/mol
LogP8.06
Rot. Bonds3

About 6-[15-(1,1-difluoroethyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraen-3-ol

6-[15-(1,1-difluoroethyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraen-3-ol (PubChem CID 89136987) has the molecular formula C38H44F2N4O and a molecular weight of 610.79 g/mol. Its IUPAC name is 6-[15-(1,1-difluoroethyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraen-3-ol.

Molecular Properties

Compound Name6-[15-(1,1-difluoroethyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraen-3-ol
PubChem CID89136987
Molecular FormulaC38H44F2N4O
Molecular Weight610.79 g/mol
Exact Mass610.35
IUPAC Name6-[15-(1,1-difluoroethyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraen-3-ol
SMILESCCC12CCCN3CCC4(C(=Nc5c(C6CC7(C(C)(F)F)CCCN8CCc9c(n6c6ccccc96)C87)ccc(O)c54)CC1)C32
InChIInChI=1S/C38H44F2N4O/c1-3-36-14-6-19-43-21-17-38(34(36)43)29(12-16-36)41-31-25(10-11-28(45)30(31)38)27-22-37(35(2,39)40)15-7-18-42-20-13-24-23-8-4-5-9-26(23)44(27)32(24)33(37)42/h4-5,8-11,27,33-34,45H,3,6-7,12-22H2,1-2H3
InChIKeyCTTPHTGXBPGDJG-UHFFFAOYSA-N
XLogP8.06
TPSA44.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.79
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[15-(1,1-difluoroethyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraen-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[15-(1,1-difluoroethyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraen-3-ol?
The IUPAC name of 6-[15-(1,1-difluoroethyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraen-3-ol (CID 89136987) is 6-[15-(1,1-difluoroethyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraen-3-ol.
What is the SMILES notation for 6-[15-(1,1-difluoroethyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraen-3-ol?
The canonical SMILES for 6-[15-(1,1-difluoroethyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraen-3-ol is CCC12CCCN3CCC4(C(=Nc5c(C6CC7(C(C)(F)F)CCCN8CCc9c(n6c6ccccc96)C87)ccc(O)c54)CC1)C32.
What is the InChIKey of 6-[15-(1,1-difluoroethyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraen-3-ol?
The InChIKey is CTTPHTGXBPGDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44F2N4O/c1-3-36-14-6-19-43-21-17-38(34(36)43)29(12-16-36)41-31-25(10-11-28(45)30(31)38)27-22-37(35(2,39)40)15-7-18-42-20-13-24-23-8-4-5-9-26(23)44(27)32(24)33(37)42/h4-5,8-11,27,33-34,45H,3,6-7,12-22H2,1-2H3.
What are the key properties of 6-[15-(1,1-difluoroethyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraen-3-ol?
6-[15-(1,1-difluoroethyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraen-3-ol has a molecular weight of 610.79 g/mol, XLogP of 8.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[15-(1,1-difluoroethyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraen-3-ol is sourced from PubChem (CID 89136987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).