(4-methoxycyclohexyl)-[8-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone

C26H31F3N4O2 — CID 121379772

IUPAC(4-methoxycyclohexyl)-[8-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
SMILESCOC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(C(N4CCCC4)C(F)(F)F)cc32)CC1
InChIInChI=1S/C26H31F3N4O2/c1-35-20-9-6-17(7-10-20)25(34)33-16-19-5-4-12-30-24(19)31-21-11-8-18(15-22(21)33)23(26(27,28)29)32-13-2-3-14-32/h4-5,8,11-12,15,17,20,23H,2-3,6-7,9-10,13-14,16H2,1H3,(H,30,31)
InChIKeyJCHMHKQFPHRMBS-UHFFFAOYSA-N
MW488.55 g/mol
LogP5.58
Rot. Bonds4

About (4-methoxycyclohexyl)-[8-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone

(4-methoxycyclohexyl)-[8-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone (PubChem CID 121379772) has the molecular formula C26H31F3N4O2 and a molecular weight of 488.55 g/mol. Its IUPAC name is (4-methoxycyclohexyl)-[8-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone.

Molecular Properties

Compound Name(4-methoxycyclohexyl)-[8-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
PubChem CID121379772
Molecular FormulaC26H31F3N4O2
Molecular Weight488.55 g/mol
Exact Mass488.24
IUPAC Name(4-methoxycyclohexyl)-[8-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
SMILESCOC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(C(N4CCCC4)C(F)(F)F)cc32)CC1
InChIInChI=1S/C26H31F3N4O2/c1-35-20-9-6-17(7-10-20)25(34)33-16-19-5-4-12-30-24(19)31-21-11-8-18(15-22(21)33)23(26(27,28)29)32-13-2-3-14-32/h4-5,8,11-12,15,17,20,23H,2-3,6-7,9-10,13-14,16H2,1H3,(H,30,31)
InChIKeyJCHMHKQFPHRMBS-UHFFFAOYSA-N
XLogP5.58
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.55
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-methoxycyclohexyl)-[8-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone?
The IUPAC name of (4-methoxycyclohexyl)-[8-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone (CID 121379772) is (4-methoxycyclohexyl)-[8-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone.
What is the SMILES notation for (4-methoxycyclohexyl)-[8-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone?
The canonical SMILES for (4-methoxycyclohexyl)-[8-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone is COC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(C(N4CCCC4)C(F)(F)F)cc32)CC1.
What is the InChIKey of (4-methoxycyclohexyl)-[8-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone?
The InChIKey is JCHMHKQFPHRMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N4O2/c1-35-20-9-6-17(7-10-20)25(34)33-16-19-5-4-12-30-24(19)31-21-11-8-18(15-22(21)33)23(26(27,28)29)32-13-2-3-14-32/h4-5,8,11-12,15,17,20,23H,2-3,6-7,9-10,13-14,16H2,1H3,(H,30,31).
What are the key properties of (4-methoxycyclohexyl)-[8-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone?
(4-methoxycyclohexyl)-[8-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone has a molecular weight of 488.55 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycyclohexyl)-[8-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone is sourced from PubChem (CID 121379772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).