[3,9-difluoro-8-(6-oxa-2-azaspiro[3.5]nonan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone

C27H30F5N5O2 — CID 129080727

IUPAC[3,9-difluoro-8-(6-oxa-2-azaspiro[3.5]nonan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(CC(F)(F)F)CC1)N1Cc2cc(F)cnc2Nc2cc(F)c(N3CC4(CCCOC4)C3)cc21
InChIInChI=1S/C27H30F5N5O2/c28-19-8-18-12-37(25(38)17-2-5-35(6-3-17)15-27(30,31)32)23-10-22(20(29)9-21(23)34-24(18)33-11-19)36-13-26(14-36)4-1-7-39-16-26/h8-11,17H,1-7,12-16H2,(H,33,34)
InChIKeySPYRIRSSUCUKAW-UHFFFAOYSA-N
MW551.56 g/mol
LogP4.84
Rot. Bonds3

About [3,9-difluoro-8-(6-oxa-2-azaspiro[3.5]nonan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone

[3,9-difluoro-8-(6-oxa-2-azaspiro[3.5]nonan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone (PubChem CID 129080727) has the molecular formula C27H30F5N5O2 and a molecular weight of 551.56 g/mol. Its IUPAC name is [3,9-difluoro-8-(6-oxa-2-azaspiro[3.5]nonan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[3,9-difluoro-8-(6-oxa-2-azaspiro[3.5]nonan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
PubChem CID129080727
Molecular FormulaC27H30F5N5O2
Molecular Weight551.56 g/mol
Exact Mass551.23
IUPAC Name[3,9-difluoro-8-(6-oxa-2-azaspiro[3.5]nonan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(CC(F)(F)F)CC1)N1Cc2cc(F)cnc2Nc2cc(F)c(N3CC4(CCCOC4)C3)cc21
InChIInChI=1S/C27H30F5N5O2/c28-19-8-18-12-37(25(38)17-2-5-35(6-3-17)15-27(30,31)32)23-10-22(20(29)9-21(23)34-24(18)33-11-19)36-13-26(14-36)4-1-7-39-16-26/h8-11,17H,1-7,12-16H2,(H,33,34)
InChIKeySPYRIRSSUCUKAW-UHFFFAOYSA-N
XLogP4.84
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.56
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3,9-difluoro-8-(6-oxa-2-azaspiro[3.5]nonan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone with MolForge

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Related Compounds

US10442819, Example 318
CID 121389859
US10399972, Example 6
CID 129080680
US10399972, Example 22
CID 129080745
[8-[(1S,5R)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
CID 166628571
US10442819, Example 556
CID 121379746
US10442819, Example 552
CID 121379751
US10442819, Example 553
CID 121379812
US10086000, Example 18
CID 121383182
US10086000, Example 131
CID 121383437
US10442819, Example 307
CID 121389443
US10442819, Example 102
CID 121389489
US10442819, Example 104
CID 121389492

Frequently Asked Questions

What is the IUPAC name of [3,9-difluoro-8-(6-oxa-2-azaspiro[3.5]nonan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone?
The IUPAC name of [3,9-difluoro-8-(6-oxa-2-azaspiro[3.5]nonan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone (CID 129080727) is [3,9-difluoro-8-(6-oxa-2-azaspiro[3.5]nonan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone.
What is the SMILES notation for [3,9-difluoro-8-(6-oxa-2-azaspiro[3.5]nonan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone?
The canonical SMILES for [3,9-difluoro-8-(6-oxa-2-azaspiro[3.5]nonan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone is O=C(C1CCN(CC(F)(F)F)CC1)N1Cc2cc(F)cnc2Nc2cc(F)c(N3CC4(CCCOC4)C3)cc21.
What is the InChIKey of [3,9-difluoro-8-(6-oxa-2-azaspiro[3.5]nonan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone?
The InChIKey is SPYRIRSSUCUKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F5N5O2/c28-19-8-18-12-37(25(38)17-2-5-35(6-3-17)15-27(30,31)32)23-10-22(20(29)9-21(23)34-24(18)33-11-19)36-13-26(14-36)4-1-7-39-16-26/h8-11,17H,1-7,12-16H2,(H,33,34).
What are the key properties of [3,9-difluoro-8-(6-oxa-2-azaspiro[3.5]nonan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone?
[3,9-difluoro-8-(6-oxa-2-azaspiro[3.5]nonan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone has a molecular weight of 551.56 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,9-difluoro-8-(6-oxa-2-azaspiro[3.5]nonan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone is sourced from PubChem (CID 129080727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).