[8-[(1R,3R,6R,7R)-5,8-dioxa-2-azatricyclo[4.3.0.03,7]nonan-2-yl]-3,9-difluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone

C26H26F5N5O3 — CID 129080745

IUPAC[8-[(1R,3R,6R,7R)-5,8-dioxa-2-azatricyclo[4.3.0.03,7]nonan-2-yl]-3,9-difluoro-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(N3[C@@H]4CO[C@H]5[C@@H]4OC[C@H]53)cc21
InChIInChI=1S/C26H26F5N5O3/c27-15-5-14-9-35(25(37)13-1-3-34(4-2-13)12-26(29,30)31)19-7-18(16(28)6-17(19)33-24(14)32-8-15)36-20-10-38-23-21(36)11-39-22(20)23/h5-8,13,20-23H,1-4,9-12H2,(H,32,33)/t20-,21-,22-,23-/m1/s1
InChIKeyQFUVNTNAZDSGRC-SSGKUCQKSA-N
MW551.52 g/mol
LogP3.58
Rot. Bonds3

About [8-[(1R,3R,6R,7R)-5,8-dioxa-2-azatricyclo[4.3.0.03,7]nonan-2-yl]-3,9-difluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone

[8-[(1R,3R,6R,7R)-5,8-dioxa-2-azatricyclo[4.3.0.03,7]nonan-2-yl]-3,9-difluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone (PubChem CID 129080745) has the molecular formula C26H26F5N5O3 and a molecular weight of 551.52 g/mol. Its IUPAC name is [8-[(1R,3R,6R,7R)-5,8-dioxa-2-azatricyclo[4.3.0.03,7]nonan-2-yl]-3,9-difluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[8-[(1R,3R,6R,7R)-5,8-dioxa-2-azatricyclo[4.3.0.03,7]nonan-2-yl]-3,9-difluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
PubChem CID129080745
Molecular FormulaC26H26F5N5O3
Molecular Weight551.52 g/mol
Exact Mass551.20
IUPAC Name[8-[(1R,3R,6R,7R)-5,8-dioxa-2-azatricyclo[4.3.0.03,7]nonan-2-yl]-3,9-difluoro-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(N3[C@@H]4CO[C@H]5[C@@H]4OC[C@H]53)cc21
InChIInChI=1S/C26H26F5N5O3/c27-15-5-14-9-35(25(37)13-1-3-34(4-2-13)12-26(29,30)31)19-7-18(16(28)6-17(19)33-24(14)32-8-15)36-20-10-38-23-21(36)11-39-22(20)23/h5-8,13,20-23H,1-4,9-12H2,(H,32,33)/t20-,21-,22-,23-/m1/s1
InChIKeyQFUVNTNAZDSGRC-SSGKUCQKSA-N
XLogP3.58
TPSA70.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.52
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [8-[(1R,3R,6R,7R)-5,8-dioxa-2-azatricyclo[4.3.0.03,7]nonan-2-yl]-3,9-difluoro-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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Frequently Asked Questions

What is the IUPAC name of [8-[(1R,3R,6R,7R)-5,8-dioxa-2-azatricyclo[4.3.0.03,7]nonan-2-yl]-3,9-difluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone?
The IUPAC name of [8-[(1R,3R,6R,7R)-5,8-dioxa-2-azatricyclo[4.3.0.03,7]nonan-2-yl]-3,9-difluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone (CID 129080745) is [8-[(1R,3R,6R,7R)-5,8-dioxa-2-azatricyclo[4.3.0.03,7]nonan-2-yl]-3,9-difluoro-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 [8-[(1R,3R,6R,7R)-5,8-dioxa-2-azatricyclo[4.3.0.03,7]nonan-2-yl]-3,9-difluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone?
The canonical SMILES for [8-[(1R,3R,6R,7R)-5,8-dioxa-2-azatricyclo[4.3.0.03,7]nonan-2-yl]-3,9-difluoro-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(N3[C@@H]4CO[C@H]5[C@@H]4OC[C@H]53)cc21.
What is the InChIKey of [8-[(1R,3R,6R,7R)-5,8-dioxa-2-azatricyclo[4.3.0.03,7]nonan-2-yl]-3,9-difluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone?
The InChIKey is QFUVNTNAZDSGRC-SSGKUCQKSA-N. The full InChI is InChI=1S/C26H26F5N5O3/c27-15-5-14-9-35(25(37)13-1-3-34(4-2-13)12-26(29,30)31)19-7-18(16(28)6-17(19)33-24(14)32-8-15)36-20-10-38-23-21(36)11-39-22(20)23/h5-8,13,20-23H,1-4,9-12H2,(H,32,33)/t20-,21-,22-,23-/m1/s1.
What are the key properties of [8-[(1R,3R,6R,7R)-5,8-dioxa-2-azatricyclo[4.3.0.03,7]nonan-2-yl]-3,9-difluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone?
[8-[(1R,3R,6R,7R)-5,8-dioxa-2-azatricyclo[4.3.0.03,7]nonan-2-yl]-3,9-difluoro-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 551.52 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[(1R,3R,6R,7R)-5,8-dioxa-2-azatricyclo[4.3.0.03,7]nonan-2-yl]-3,9-difluoro-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 129080745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).