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

C23H27F3N6O2 — CID 121379812

IUPAC(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
SMILESO=C(N1CCN(CC(F)(F)F)CC1)N1Cc2cccnc2Nc2ccc(N3CCOCC3)cc21
InChIInChI=1S/C23H27F3N6O2/c24-23(25,26)16-29-6-8-31(9-7-29)22(33)32-15-17-2-1-5-27-21(17)28-19-4-3-18(14-20(19)32)30-10-12-34-13-11-30/h1-5,14H,6-13,15-16H2,(H,27,28)
InChIKeyCNDYIZIGPZVGFF-UHFFFAOYSA-N
MW476.50 g/mol
LogP3.28
Rot. Bonds2

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

(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone (PubChem CID 121379812) has the molecular formula C23H27F3N6O2 and a molecular weight of 476.50 g/mol. Its IUPAC name is (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
PubChem CID121379812
Molecular FormulaC23H27F3N6O2
Molecular Weight476.50 g/mol
Exact Mass476.21
IUPAC Name(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
SMILESO=C(N1CCN(CC(F)(F)F)CC1)N1Cc2cccnc2Nc2ccc(N3CCOCC3)cc21
InChIInChI=1S/C23H27F3N6O2/c24-23(25,26)16-29-6-8-31(9-7-29)22(33)32-15-17-2-1-5-27-21(17)28-19-4-3-18(14-20(19)32)30-10-12-34-13-11-30/h1-5,14H,6-13,15-16H2,(H,27,28)
InChIKeyCNDYIZIGPZVGFF-UHFFFAOYSA-N
XLogP3.28
TPSA64.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
The IUPAC name of (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone (CID 121379812) is (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
The canonical SMILES for (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone is O=C(N1CCN(CC(F)(F)F)CC1)N1Cc2cccnc2Nc2ccc(N3CCOCC3)cc21.
What is the InChIKey of (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
The InChIKey is CNDYIZIGPZVGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N6O2/c24-23(25,26)16-29-6-8-31(9-7-29)22(33)32-15-17-2-1-5-27-21(17)28-19-4-3-18(14-20(19)32)30-10-12-34-13-11-30/h1-5,14H,6-13,15-16H2,(H,27,28).
What are the key properties of (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone has a molecular weight of 476.50 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 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)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 121379812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).