[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

C28H34F3N5O2 — CID 166628571

IUPAC[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
SMILESCOC1C[C@H]2CC[C@@H](C1)N2c1ccc2c(c1)N(C(=O)C1CCN(CC(F)(F)F)CC1)Cc1cccnc1N2
InChIInChI=1S/C28H34F3N5O2/c1-38-23-13-20-4-5-21(14-23)36(20)22-6-7-24-25(15-22)35(16-19-3-2-10-32-26(19)33-24)27(37)18-8-11-34(12-9-18)17-28(29,30)31/h2-3,6-7,10,15,18,20-21,23H,4-5,8-9,11-14,16-17H2,1H3,(H,32,33)/t20-,21+,23?
InChIKeyBMDJNAPPGWIZBB-TYABSZSSSA-N
MW529.61 g/mol
LogP5.09
Rot. Bonds4

About [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

[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 (PubChem CID 166628571) has the molecular formula C28H34F3N5O2 and a molecular weight of 529.61 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID166628571
Molecular FormulaC28H34F3N5O2
Molecular Weight529.61 g/mol
Exact Mass529.27
IUPAC Name[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
SMILESCOC1C[C@H]2CC[C@@H](C1)N2c1ccc2c(c1)N(C(=O)C1CCN(CC(F)(F)F)CC1)Cc1cccnc1N2
InChIInChI=1S/C28H34F3N5O2/c1-38-23-13-20-4-5-21(14-23)36(20)22-6-7-24-25(15-22)35(16-19-3-2-10-32-26(19)33-24)27(37)18-8-11-34(12-9-18)17-28(29,30)31/h2-3,6-7,10,15,18,20-21,23H,4-5,8-9,11-14,16-17H2,1H3,(H,32,33)/t20-,21+,23?
InChIKeyBMDJNAPPGWIZBB-TYABSZSSSA-N
XLogP5.09
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.61
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COC1C[C@H]2CC[C@@H](C1)N2c1ccc2c(c1)N(C(=O)C1CCN(CC(F)(F)F)CC1)Cc1cccnc1N2.
What is the InChIKey of [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?
The InChIKey is BMDJNAPPGWIZBB-TYABSZSSSA-N. The full InChI is InChI=1S/C28H34F3N5O2/c1-38-23-13-20-4-5-21(14-23)36(20)22-6-7-24-25(15-22)35(16-19-3-2-10-32-26(19)33-24)27(37)18-8-11-34(12-9-18)17-28(29,30)31/h2-3,6-7,10,15,18,20-21,23H,4-5,8-9,11-14,16-17H2,1H3,(H,32,33)/t20-,21+,23?.
What are the key properties of [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?
[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 has a molecular weight of 529.61 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 166628571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).