[8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone

C25H28F3N5O2 — CID 121389443

IUPAC[8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-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)N1Cc2cccnc2Nc2ccc(N3C[C@H]4C[C@@H]3CO4)cc21
InChIInChI=1S/C25H28F3N5O2/c26-25(27,28)15-31-8-5-16(6-9-31)24(34)33-12-17-2-1-7-29-23(17)30-21-4-3-18(11-22(21)33)32-13-20-10-19(32)14-35-20/h1-4,7,11,16,19-20H,5-6,8-10,12-15H2,(H,29,30)/t19-,20-/m1/s1
InChIKeyLGTFVVXEGKRFMU-WOJBJXKFSA-N
MW487.53 g/mol
LogP3.92
Rot. Bonds3

About [8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone

[8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone (PubChem CID 121389443) has the molecular formula C25H28F3N5O2 and a molecular weight of 487.53 g/mol. Its IUPAC name is [8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-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[8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
PubChem CID121389443
Molecular FormulaC25H28F3N5O2
Molecular Weight487.53 g/mol
Exact Mass487.22
IUPAC Name[8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-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)N1Cc2cccnc2Nc2ccc(N3C[C@H]4C[C@@H]3CO4)cc21
InChIInChI=1S/C25H28F3N5O2/c26-25(27,28)15-31-8-5-16(6-9-31)24(34)33-12-17-2-1-7-29-23(17)30-21-4-3-18(11-22(21)33)32-13-20-10-19(32)14-35-20/h1-4,7,11,16,19-20H,5-6,8-10,12-15H2,(H,29,30)/t19-,20-/m1/s1
InChIKeyLGTFVVXEGKRFMU-WOJBJXKFSA-N
XLogP3.92
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-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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Frequently Asked Questions

What is the IUPAC name of [8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-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 [8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone (CID 121389443) is [8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-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 [8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-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 [8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-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)N1Cc2cccnc2Nc2ccc(N3C[C@H]4C[C@@H]3CO4)cc21.
What is the InChIKey of [8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone?
The InChIKey is LGTFVVXEGKRFMU-WOJBJXKFSA-N. The full InChI is InChI=1S/C25H28F3N5O2/c26-25(27,28)15-31-8-5-16(6-9-31)24(34)33-12-17-2-1-7-29-23(17)30-21-4-3-18(11-22(21)33)32-13-20-10-19(32)14-35-20/h1-4,7,11,16,19-20H,5-6,8-10,12-15H2,(H,29,30)/t19-,20-/m1/s1.
What are the key properties of [8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone?
[8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-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 487.53 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-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 121389443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).