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

C28H34F3N5O2 — CID 121389803

IUPAC[4-[cyclopropyl(2,2,2-trifluoroethyl)amino]cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone
SMILESO=C(C1CCC(N(CC(F)(F)F)C2CC2)CC1)N1Cc2cccnc2Nc2ccc(N3CCOCC3)cc21
InChIInChI=1S/C28H34F3N5O2/c29-28(30,31)18-36(22-7-8-22)21-5-3-19(4-6-21)27(37)35-17-20-2-1-11-32-26(20)33-24-10-9-23(16-25(24)35)34-12-14-38-15-13-34/h1-2,9-11,16,19,21-22H,3-8,12-15,17-18H2,(H,32,33)
InChIKeyKDYSCIAFTSBCNQ-UHFFFAOYSA-N
MW529.61 g/mol
LogP5.09
Rot. Bonds5

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

[4-[cyclopropyl(2,2,2-trifluoroethyl)amino]cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone (PubChem CID 121389803) has the molecular formula C28H34F3N5O2 and a molecular weight of 529.61 g/mol. Its IUPAC name is [4-[cyclopropyl(2,2,2-trifluoroethyl)amino]cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone.

Molecular Properties

Compound Name[4-[cyclopropyl(2,2,2-trifluoroethyl)amino]cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone
PubChem CID121389803
Molecular FormulaC28H34F3N5O2
Molecular Weight529.61 g/mol
Exact Mass529.27
IUPAC Name[4-[cyclopropyl(2,2,2-trifluoroethyl)amino]cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone
SMILESO=C(C1CCC(N(CC(F)(F)F)C2CC2)CC1)N1Cc2cccnc2Nc2ccc(N3CCOCC3)cc21
InChIInChI=1S/C28H34F3N5O2/c29-28(30,31)18-36(22-7-8-22)21-5-3-19(4-6-21)27(37)35-17-20-2-1-11-32-26(20)33-24-10-9-23(16-25(24)35)34-12-14-38-15-13-34/h1-2,9-11,16,19,21-22H,3-8,12-15,17-18H2,(H,32,33)
InChIKeyKDYSCIAFTSBCNQ-UHFFFAOYSA-N
XLogP5.09
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
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 [4-[cyclopropyl(2,2,2-trifluoroethyl)amino]cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone with MolForge

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Related Compounds

(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(2,2,2-trifluoroethoxy)cyclohexyl]methanone
CID 121389497
N-[4-[cyclopropyl(2,2,2-trifluoroethyl)amino]cyclohexyl]-N-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)hydroxylamine
CID 162575802
(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
[(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-(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)-[(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
cyclohexyl-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone;(3R)-3-fluoropyrrolidine
CID 145094646
(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
(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 [4-[cyclopropyl(2,2,2-trifluoroethyl)amino]cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone?
The IUPAC name of [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) is [4-[cyclopropyl(2,2,2-trifluoroethyl)amino]cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone.
What is the SMILES notation for [4-[cyclopropyl(2,2,2-trifluoroethyl)amino]cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone?
The canonical SMILES for [4-[cyclopropyl(2,2,2-trifluoroethyl)amino]cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone is O=C(C1CCC(N(CC(F)(F)F)C2CC2)CC1)N1Cc2cccnc2Nc2ccc(N3CCOCC3)cc21.
What is the InChIKey of [4-[cyclopropyl(2,2,2-trifluoroethyl)amino]cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone?
The InChIKey is KDYSCIAFTSBCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N5O2/c29-28(30,31)18-36(22-7-8-22)21-5-3-19(4-6-21)27(37)35-17-20-2-1-11-32-26(20)33-24-10-9-23(16-25(24)35)34-12-14-38-15-13-34/h1-2,9-11,16,19,21-22H,3-8,12-15,17-18H2,(H,32,33).
What are the key properties of [4-[cyclopropyl(2,2,2-trifluoroethyl)amino]cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone?
[4-[cyclopropyl(2,2,2-trifluoroethyl)amino]cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone has a molecular weight of 529.61 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[cyclopropyl(2,2,2-trifluoroethyl)amino]cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone is sourced from PubChem (CID 121389803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).