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

C28H36F3N5O2 — CID 121389530

IUPAC[4-[methyl-[(2S)-1,1,1-trifluorobutan-2-yl]amino]cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone
SMILESCC[C@H](N(C)C1CCC(C(=O)N2Cc3cccnc3Nc3ccc(N4CCOCC4)cc32)CC1)C(F)(F)F
InChIInChI=1S/C28H36F3N5O2/c1-3-25(28(29,30)31)34(2)21-8-6-19(7-9-21)27(37)36-18-20-5-4-12-32-26(20)33-23-11-10-22(17-24(23)36)35-13-15-38-16-14-35/h4-5,10-12,17,19,21,25H,3,6-9,13-16,18H2,1-2H3,(H,32,33)/t19?,21?,25-/m0/s1
InChIKeyLVVMXWPZFVPIPF-AJPKXHFHSA-N
MW531.62 g/mol
LogP5.34
Rot. Bonds5

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

[4-[methyl-[(2S)-1,1,1-trifluorobutan-2-yl]amino]cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone (PubChem CID 121389530) has the molecular formula C28H36F3N5O2 and a molecular weight of 531.62 g/mol. Its IUPAC name is [4-[methyl-[(2S)-1,1,1-trifluorobutan-2-yl]amino]cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone.

Molecular Properties

Compound Name[4-[methyl-[(2S)-1,1,1-trifluorobutan-2-yl]amino]cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone
PubChem CID121389530
Molecular FormulaC28H36F3N5O2
Molecular Weight531.62 g/mol
Exact Mass531.28
IUPAC Name[4-[methyl-[(2S)-1,1,1-trifluorobutan-2-yl]amino]cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone
SMILESCC[C@H](N(C)C1CCC(C(=O)N2Cc3cccnc3Nc3ccc(N4CCOCC4)cc32)CC1)C(F)(F)F
InChIInChI=1S/C28H36F3N5O2/c1-3-25(28(29,30)31)34(2)21-8-6-19(7-9-21)27(37)36-18-20-5-4-12-32-26(20)33-23-11-10-22(17-24(23)36)35-13-15-38-16-14-35/h4-5,10-12,17,19,21,25H,3,6-9,13-16,18H2,1-2H3,(H,32,33)/t19?,21?,25-/m0/s1
InChIKeyLVVMXWPZFVPIPF-AJPKXHFHSA-N
XLogP5.34
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.62
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [4-[methyl-[(2S)-1,1,1-trifluorobutan-2-yl]amino]cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone?
The IUPAC name of [4-[methyl-[(2S)-1,1,1-trifluorobutan-2-yl]amino]cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone (CID 121389530) is [4-[methyl-[(2S)-1,1,1-trifluorobutan-2-yl]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-[methyl-[(2S)-1,1,1-trifluorobutan-2-yl]amino]cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone?
The canonical SMILES for [4-[methyl-[(2S)-1,1,1-trifluorobutan-2-yl]amino]cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone is CC[C@H](N(C)C1CCC(C(=O)N2Cc3cccnc3Nc3ccc(N4CCOCC4)cc32)CC1)C(F)(F)F.
What is the InChIKey of [4-[methyl-[(2S)-1,1,1-trifluorobutan-2-yl]amino]cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone?
The InChIKey is LVVMXWPZFVPIPF-AJPKXHFHSA-N. The full InChI is InChI=1S/C28H36F3N5O2/c1-3-25(28(29,30)31)34(2)21-8-6-19(7-9-21)27(37)36-18-20-5-4-12-32-26(20)33-23-11-10-22(17-24(23)36)35-13-15-38-16-14-35/h4-5,10-12,17,19,21,25H,3,6-9,13-16,18H2,1-2H3,(H,32,33)/t19?,21?,25-/m0/s1.
What are the key properties of [4-[methyl-[(2S)-1,1,1-trifluorobutan-2-yl]amino]cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone?
[4-[methyl-[(2S)-1,1,1-trifluorobutan-2-yl]amino]cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone has a molecular weight of 531.62 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[methyl-[(2S)-1,1,1-trifluorobutan-2-yl]amino]cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone is sourced from PubChem (CID 121389530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).