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

C25H26F3N5O2 — CID 121389652

IUPAC[8-(1-methylpyrazol-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[4-(2,2,2-trifluoroethoxy)cyclohexyl]methanone
SMILESCn1ccc(-c2ccc3c(c2)N(C(=O)C2CCC(OCC(F)(F)F)CC2)Cc2cccnc2N3)n1
InChIInChI=1S/C25H26F3N5O2/c1-32-12-10-20(31-32)17-6-9-21-22(13-17)33(14-18-3-2-11-29-23(18)30-21)24(34)16-4-7-19(8-5-16)35-15-25(26,27)28/h2-3,6,9-13,16,19H,4-5,7-8,14-15H2,1H3,(H,29,30)
InChIKeyMTIVODBSIRXSFG-UHFFFAOYSA-N
MW485.51 g/mol
LogP5.21
Rot. Bonds4

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

[8-(1-methylpyrazol-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[4-(2,2,2-trifluoroethoxy)cyclohexyl]methanone (PubChem CID 121389652) has the molecular formula C25H26F3N5O2 and a molecular weight of 485.51 g/mol. Its IUPAC name is [8-(1-methylpyrazol-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[4-(2,2,2-trifluoroethoxy)cyclohexyl]methanone.

Molecular Properties

Compound Name[8-(1-methylpyrazol-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[4-(2,2,2-trifluoroethoxy)cyclohexyl]methanone
PubChem CID121389652
Molecular FormulaC25H26F3N5O2
Molecular Weight485.51 g/mol
Exact Mass485.20
IUPAC Name[8-(1-methylpyrazol-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[4-(2,2,2-trifluoroethoxy)cyclohexyl]methanone
SMILESCn1ccc(-c2ccc3c(c2)N(C(=O)C2CCC(OCC(F)(F)F)CC2)Cc2cccnc2N3)n1
InChIInChI=1S/C25H26F3N5O2/c1-32-12-10-20(31-32)17-6-9-21-22(13-17)33(14-18-3-2-11-29-23(18)30-21)24(34)16-4-7-19(8-5-16)35-15-25(26,27)28/h2-3,6,9-13,16,19H,4-5,7-8,14-15H2,1H3,(H,29,30)
InChIKeyMTIVODBSIRXSFG-UHFFFAOYSA-N
XLogP5.21
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.51
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [8-(1-methylpyrazol-3-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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Frequently Asked Questions

What is the IUPAC name of [8-(1-methylpyrazol-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[4-(2,2,2-trifluoroethoxy)cyclohexyl]methanone?
The IUPAC name of [8-(1-methylpyrazol-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[4-(2,2,2-trifluoroethoxy)cyclohexyl]methanone (CID 121389652) is [8-(1-methylpyrazol-3-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-(1-methylpyrazol-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[4-(2,2,2-trifluoroethoxy)cyclohexyl]methanone?
The canonical SMILES for [8-(1-methylpyrazol-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[4-(2,2,2-trifluoroethoxy)cyclohexyl]methanone is Cn1ccc(-c2ccc3c(c2)N(C(=O)C2CCC(OCC(F)(F)F)CC2)Cc2cccnc2N3)n1.
What is the InChIKey of [8-(1-methylpyrazol-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[4-(2,2,2-trifluoroethoxy)cyclohexyl]methanone?
The InChIKey is MTIVODBSIRXSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O2/c1-32-12-10-20(31-32)17-6-9-21-22(13-17)33(14-18-3-2-11-29-23(18)30-21)24(34)16-4-7-19(8-5-16)35-15-25(26,27)28/h2-3,6,9-13,16,19H,4-5,7-8,14-15H2,1H3,(H,29,30).
What are the key properties of [8-(1-methylpyrazol-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[4-(2,2,2-trifluoroethoxy)cyclohexyl]methanone?
[8-(1-methylpyrazol-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[4-(2,2,2-trifluoroethoxy)cyclohexyl]methanone has a molecular weight of 485.51 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(1-methylpyrazol-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[4-(2,2,2-trifluoroethoxy)cyclohexyl]methanone is sourced from PubChem (CID 121389652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).