(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(2,2,2-trifluoroethoxy)cyclohexyl]methanone

C25H29F3N4O3 — CID 121389497

IUPAC(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(2,2,2-trifluoroethoxy)cyclohexyl]methanone
SMILESO=C(C1CCC(OCC(F)(F)F)CC1)N1Cc2cccnc2Nc2ccc(N3CCOCC3)cc21
InChIInChI=1S/C25H29F3N4O3/c26-25(27,28)16-35-20-6-3-17(4-7-20)24(33)32-15-18-2-1-9-29-23(18)30-21-8-5-19(14-22(21)32)31-10-12-34-13-11-31/h1-2,5,8-9,14,17,20H,3-4,6-7,10-13,15-16H2,(H,29,30)
InChIKeyLFOUPZUCURJDES-UHFFFAOYSA-N
MW490.53 g/mol
LogP4.65
Rot. Bonds4

About (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(2,2,2-trifluoroethoxy)cyclohexyl]methanone

(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(2,2,2-trifluoroethoxy)cyclohexyl]methanone (PubChem CID 121389497) has the molecular formula C25H29F3N4O3 and a molecular weight of 490.53 g/mol. Its IUPAC name is (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(2,2,2-trifluoroethoxy)cyclohexyl]methanone.

Molecular Properties

Compound Name(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(2,2,2-trifluoroethoxy)cyclohexyl]methanone
PubChem CID121389497
Molecular FormulaC25H29F3N4O3
Molecular Weight490.53 g/mol
Exact Mass490.22
IUPAC Name(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(2,2,2-trifluoroethoxy)cyclohexyl]methanone
SMILESO=C(C1CCC(OCC(F)(F)F)CC1)N1Cc2cccnc2Nc2ccc(N3CCOCC3)cc21
InChIInChI=1S/C25H29F3N4O3/c26-25(27,28)16-35-20-6-3-17(4-7-20)24(33)32-15-18-2-1-9-29-23(18)30-21-8-5-19(14-22(21)32)31-10-12-34-13-11-31/h1-2,5,8-9,14,17,20H,3-4,6-7,10-13,15-16H2,(H,29,30)
InChIKeyLFOUPZUCURJDES-UHFFFAOYSA-N
XLogP4.65
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(2,2,2-trifluoroethoxy)cyclohexyl]methanone with MolForge

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Related Compounds

[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
[4-(methoxymethyl)cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone
CID 121389585
[4-(difluoromethoxymethyl)cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone
CID 162575806
(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
[4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone
CID 121389634
[(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-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[(1S,3R)-3-[[1-(trifluoromethyl)cyclopropyl]methylamino]cyclopentyl]methanone
CID 145094712
(2-hydroxyspiro[3.3]heptan-6-yl)-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone
CID 177371385
(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
(4-methoxycyclohexyl)-[8-(6-methyl-1,4-oxazepan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
CID 121389749
cyclohexyl-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone;(3R)-3-fluoropyrrolidine
CID 145094646
[8-(2,2-dimethylmorpholin-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone
CID 121389511

Frequently Asked Questions

What is the IUPAC name of (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(2,2,2-trifluoroethoxy)cyclohexyl]methanone?
The IUPAC name of (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(2,2,2-trifluoroethoxy)cyclohexyl]methanone (CID 121389497) is (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(2,2,2-trifluoroethoxy)cyclohexyl]methanone.
What is the SMILES notation for (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(2,2,2-trifluoroethoxy)cyclohexyl]methanone?
The canonical SMILES for (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(2,2,2-trifluoroethoxy)cyclohexyl]methanone is O=C(C1CCC(OCC(F)(F)F)CC1)N1Cc2cccnc2Nc2ccc(N3CCOCC3)cc21.
What is the InChIKey of (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(2,2,2-trifluoroethoxy)cyclohexyl]methanone?
The InChIKey is LFOUPZUCURJDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O3/c26-25(27,28)16-35-20-6-3-17(4-7-20)24(33)32-15-18-2-1-9-29-23(18)30-21-8-5-19(14-22(21)32)31-10-12-34-13-11-31/h1-2,5,8-9,14,17,20H,3-4,6-7,10-13,15-16H2,(H,29,30).
What are the key properties of (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(2,2,2-trifluoroethoxy)cyclohexyl]methanone?
(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(2,2,2-trifluoroethoxy)cyclohexyl]methanone has a molecular weight of 490.53 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(2,2,2-trifluoroethoxy)cyclohexyl]methanone is sourced from PubChem (CID 121389497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).