(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[(1S,3R)-3-[[1-(trifluoromethyl)cyclopropyl]methylamino]cyclopentyl]methanone

C27H32F3N5O2 — CID 145094712

IUPAC(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[(1S,3R)-3-[[1-(trifluoromethyl)cyclopropyl]methylamino]cyclopentyl]methanone
SMILESO=C([C@H]1CC[C@@H](NCC2(C(F)(F)F)CC2)C1)N1Cc2cccnc2Nc2ccc(N3CCOCC3)cc21
InChIInChI=1S/C27H32F3N5O2/c28-27(29,30)26(7-8-26)17-32-20-4-3-18(14-20)25(36)35-16-19-2-1-9-31-24(19)33-22-6-5-21(15-23(22)35)34-10-12-37-13-11-34/h1-2,5-6,9,15,18,20,32H,3-4,7-8,10-14,16-17H2,(H,31,33)/t18-,20+/m0/s1
InChIKeyKKTMYCLKGVYPHQ-AZUAARDMSA-N
MW515.58 g/mol
LogP4.61
Rot. Bonds5

About (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[(1S,3R)-3-[[1-(trifluoromethyl)cyclopropyl]methylamino]cyclopentyl]methanone

(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[(1S,3R)-3-[[1-(trifluoromethyl)cyclopropyl]methylamino]cyclopentyl]methanone (PubChem CID 145094712) has the molecular formula C27H32F3N5O2 and a molecular weight of 515.58 g/mol. Its IUPAC name is (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[(1S,3R)-3-[[1-(trifluoromethyl)cyclopropyl]methylamino]cyclopentyl]methanone.

Molecular Properties

Compound Name(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[(1S,3R)-3-[[1-(trifluoromethyl)cyclopropyl]methylamino]cyclopentyl]methanone
PubChem CID145094712
Molecular FormulaC27H32F3N5O2
Molecular Weight515.58 g/mol
Exact Mass515.25
IUPAC Name(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[(1S,3R)-3-[[1-(trifluoromethyl)cyclopropyl]methylamino]cyclopentyl]methanone
SMILESO=C([C@H]1CC[C@@H](NCC2(C(F)(F)F)CC2)C1)N1Cc2cccnc2Nc2ccc(N3CCOCC3)cc21
InChIInChI=1S/C27H32F3N5O2/c28-27(29,30)26(7-8-26)17-32-20-4-3-18(14-20)25(36)35-16-19-2-1-9-31-24(19)33-22-6-5-21(15-23(22)35)34-10-12-37-13-11-34/h1-2,5-6,9,15,18,20,32H,3-4,7-8,10-14,16-17H2,(H,31,33)/t18-,20+/m0/s1
InChIKeyKKTMYCLKGVYPHQ-AZUAARDMSA-N
XLogP4.61
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.58
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[(1S,3R)-3-[[1-(trifluoromethyl)cyclopropyl]methylamino]cyclopentyl]methanone with MolForge

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Related Compounds

[(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
[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)-[4-(2,2,2-trifluoroethoxy)cyclohexyl]methanone
CID 121389497
(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-(methoxymethyl)cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone
CID 121389585
[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
(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-(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)-[4-[[(2R)-1,1,1-trifluoro-3-[8-morpholin-4-yl-6-[4-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]cyclohexanecarbonyl]-5H-pyrido[3,2-c][1,5]benzodiazepin-11-yl]butan-2-yl]amino]cyclohexyl]methanone
CID 121389797
cyclohexyl-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone;(3R)-3-fluoropyrrolidine
CID 145094646
(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[(2R)-oxan-2-yl]methanone
CID 154974372

Frequently Asked Questions

What is the IUPAC name of (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[(1S,3R)-3-[[1-(trifluoromethyl)cyclopropyl]methylamino]cyclopentyl]methanone?
The IUPAC name of (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) is (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[(1S,3R)-3-[[1-(trifluoromethyl)cyclopropyl]methylamino]cyclopentyl]methanone.
What is the SMILES notation for (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[(1S,3R)-3-[[1-(trifluoromethyl)cyclopropyl]methylamino]cyclopentyl]methanone?
The canonical SMILES for (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[(1S,3R)-3-[[1-(trifluoromethyl)cyclopropyl]methylamino]cyclopentyl]methanone is O=C([C@H]1CC[C@@H](NCC2(C(F)(F)F)CC2)C1)N1Cc2cccnc2Nc2ccc(N3CCOCC3)cc21.
What is the InChIKey of (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[(1S,3R)-3-[[1-(trifluoromethyl)cyclopropyl]methylamino]cyclopentyl]methanone?
The InChIKey is KKTMYCLKGVYPHQ-AZUAARDMSA-N. The full InChI is InChI=1S/C27H32F3N5O2/c28-27(29,30)26(7-8-26)17-32-20-4-3-18(14-20)25(36)35-16-19-2-1-9-31-24(19)33-22-6-5-21(15-23(22)35)34-10-12-37-13-11-34/h1-2,5-6,9,15,18,20,32H,3-4,7-8,10-14,16-17H2,(H,31,33)/t18-,20+/m0/s1.
What are the key properties of (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[(1S,3R)-3-[[1-(trifluoromethyl)cyclopropyl]methylamino]cyclopentyl]methanone?
(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[(1S,3R)-3-[[1-(trifluoromethyl)cyclopropyl]methylamino]cyclopentyl]methanone has a molecular weight of 515.58 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 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)-[(1S,3R)-3-[[1-(trifluoromethyl)cyclopropyl]methylamino]cyclopentyl]methanone is sourced from PubChem (CID 145094712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).