[8-(3,6-dihydro-2H-pyran-4-yl)-8-methyl-7,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone

C26H31F3N4O2 — CID 162575800

IUPAC[8-(3,6-dihydro-2H-pyran-4-yl)-8-methyl-7,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
SMILESCC1(C2=CCOCC2)C=CC2=C(C1)N(C(=O)C1CCN(CC(F)(F)F)CC1)Cc1cccnc1N2
InChIInChI=1S/C26H31F3N4O2/c1-25(20-7-13-35-14-8-20)9-4-21-22(15-25)33(16-19-3-2-10-30-23(19)31-21)24(34)18-5-11-32(12-6-18)17-26(27,28)29/h2-4,7,9-10,18H,5-6,8,11-17H2,1H3,(H,30,31)
InChIKeyLBZQQOSAWSFJFH-UHFFFAOYSA-N
MW488.55 g/mol
LogP4.63
Rot. Bonds3

About [8-(3,6-dihydro-2H-pyran-4-yl)-8-methyl-7,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone

[8-(3,6-dihydro-2H-pyran-4-yl)-8-methyl-7,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone (PubChem CID 162575800) has the molecular formula C26H31F3N4O2 and a molecular weight of 488.55 g/mol. Its IUPAC name is [8-(3,6-dihydro-2H-pyran-4-yl)-8-methyl-7,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[8-(3,6-dihydro-2H-pyran-4-yl)-8-methyl-7,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
PubChem CID162575800
Molecular FormulaC26H31F3N4O2
Molecular Weight488.55 g/mol
Exact Mass488.24
IUPAC Name[8-(3,6-dihydro-2H-pyran-4-yl)-8-methyl-7,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
SMILESCC1(C2=CCOCC2)C=CC2=C(C1)N(C(=O)C1CCN(CC(F)(F)F)CC1)Cc1cccnc1N2
InChIInChI=1S/C26H31F3N4O2/c1-25(20-7-13-35-14-8-20)9-4-21-22(15-25)33(16-19-3-2-10-30-23(19)31-21)24(34)18-5-11-32(12-6-18)17-26(27,28)29/h2-4,7,9-10,18H,5-6,8,11-17H2,1H3,(H,30,31)
InChIKeyLBZQQOSAWSFJFH-UHFFFAOYSA-N
XLogP4.63
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(8-bromo-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
CID 121389541
[8-[(1S,4S)-1-methyl-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 121389857
[8-[[(3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-9-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
CID 155072575
[9-fluoro-8-(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 145303947
[4-[cyclopropyl(2,2,2-trifluoroethyl)amino]cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone
CID 121389803
(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methanone
CID 121389831
(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(2,2,2-trifluoroethoxy)cyclohexyl]methanone
CID 121389497
(8-methoxy-3-bicyclo[3.2.1]octanyl)-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone
CID 121383119
[(1R,3S,4R)-4-ethyl-3-(trifluoromethyl)cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone
CID 146174900
(8-bromo-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(trifluoromethyl)cyclohexyl]methanone
CID 121389682
[4-(methoxymethyl)cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone
CID 121389585
[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

Frequently Asked Questions

What is the IUPAC name of [8-(3,6-dihydro-2H-pyran-4-yl)-8-methyl-7,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone?
The IUPAC name of [8-(3,6-dihydro-2H-pyran-4-yl)-8-methyl-7,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone (CID 162575800) is [8-(3,6-dihydro-2H-pyran-4-yl)-8-methyl-7,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone.
What is the SMILES notation for [8-(3,6-dihydro-2H-pyran-4-yl)-8-methyl-7,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone?
The canonical SMILES for [8-(3,6-dihydro-2H-pyran-4-yl)-8-methyl-7,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone is CC1(C2=CCOCC2)C=CC2=C(C1)N(C(=O)C1CCN(CC(F)(F)F)CC1)Cc1cccnc1N2.
What is the InChIKey of [8-(3,6-dihydro-2H-pyran-4-yl)-8-methyl-7,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone?
The InChIKey is LBZQQOSAWSFJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N4O2/c1-25(20-7-13-35-14-8-20)9-4-21-22(15-25)33(16-19-3-2-10-30-23(19)31-21)24(34)18-5-11-32(12-6-18)17-26(27,28)29/h2-4,7,9-10,18H,5-6,8,11-17H2,1H3,(H,30,31).
What are the key properties of [8-(3,6-dihydro-2H-pyran-4-yl)-8-methyl-7,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone?
[8-(3,6-dihydro-2H-pyran-4-yl)-8-methyl-7,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone has a molecular weight of 488.55 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(3,6-dihydro-2H-pyran-4-yl)-8-methyl-7,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone is sourced from PubChem (CID 162575800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).