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

C26H32F3N5O2 — CID 121379872

IUPAC(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]cyclohexyl]methanone
SMILESC[C@H](NC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(N4CCOCC4)cc32)CC1)C(F)(F)F
InChIInChI=1S/C26H32F3N5O2/c1-17(26(27,28)29)31-20-6-4-18(5-7-20)25(35)34-16-19-3-2-10-30-24(19)32-22-9-8-21(15-23(22)34)33-11-13-36-14-12-33/h2-3,8-10,15,17-18,20,31H,4-7,11-14,16H2,1H3,(H,30,32)/t17-,18?,20?/m0/s1
InChIKeyMNBBPVITTSUPTO-ZJRDLVKKSA-N
MW503.57 g/mol
LogP4.61
Rot. Bonds4

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

(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]cyclohexyl]methanone (PubChem CID 121379872) has the molecular formula C26H32F3N5O2 and a molecular weight of 503.57 g/mol. Its IUPAC name is (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]cyclohexyl]methanone.

Molecular Properties

Compound Name(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]cyclohexyl]methanone
PubChem CID121379872
Molecular FormulaC26H32F3N5O2
Molecular Weight503.57 g/mol
Exact Mass503.25
IUPAC Name(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]cyclohexyl]methanone
SMILESC[C@H](NC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(N4CCOCC4)cc32)CC1)C(F)(F)F
InChIInChI=1S/C26H32F3N5O2/c1-17(26(27,28)29)31-20-6-4-18(5-7-20)25(35)34-16-19-3-2-10-30-24(19)32-22-9-8-21(15-23(22)34)33-11-13-36-14-12-33/h2-3,8-10,15,17-18,20,31H,4-7,11-14,16H2,1H3,(H,30,32)/t17-,18?,20?/m0/s1
InChIKeyMNBBPVITTSUPTO-ZJRDLVKKSA-N
XLogP4.61
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.57
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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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-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]cyclohexyl]methanone?
The IUPAC name of (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]cyclohexyl]methanone (CID 121379872) is (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]cyclohexyl]methanone.
What is the SMILES notation for (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]cyclohexyl]methanone?
The canonical SMILES for (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]cyclohexyl]methanone is C[C@H](NC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(N4CCOCC4)cc32)CC1)C(F)(F)F.
What is the InChIKey of (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]cyclohexyl]methanone?
The InChIKey is MNBBPVITTSUPTO-ZJRDLVKKSA-N. The full InChI is InChI=1S/C26H32F3N5O2/c1-17(26(27,28)29)31-20-6-4-18(5-7-20)25(35)34-16-19-3-2-10-30-24(19)32-22-9-8-21(15-23(22)34)33-11-13-36-14-12-33/h2-3,8-10,15,17-18,20,31H,4-7,11-14,16H2,1H3,(H,30,32)/t17-,18?,20?/m0/s1.
What are the key properties of (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]cyclohexyl]methanone?
(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]cyclohexyl]methanone has a molecular weight of 503.57 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 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-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]cyclohexyl]methanone is sourced from PubChem (CID 121379872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).