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

C26H31F3N4O2 — CID 121389633

IUPAC[8-[(3S)-oxan-3-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[4-(2,2,2-trifluoroethylamino)cyclohexyl]methanone
SMILESO=C(C1CCC(NCC(F)(F)F)CC1)N1Cc2cccnc2Nc2ccc([C@@H]3CCCOC3)cc21
InChIInChI=1S/C26H31F3N4O2/c27-26(28,29)16-31-21-8-5-17(6-9-21)25(34)33-14-19-3-1-11-30-24(19)32-22-10-7-18(13-23(22)33)20-4-2-12-35-15-20/h1,3,7,10-11,13,17,20-21,31H,2,4-6,8-9,12,14-16H2,(H,30,32)/t17?,20-,21?/m1/s1
InChIKeyHRBPXAZOROQVEX-TWMPVWRBSA-N
MW488.55 g/mol
LogP5.28
Rot. Bonds4

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

[8-[(3S)-oxan-3-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[4-(2,2,2-trifluoroethylamino)cyclohexyl]methanone (PubChem CID 121389633) has the molecular formula C26H31F3N4O2 and a molecular weight of 488.55 g/mol. Its IUPAC name is [8-[(3S)-oxan-3-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[4-(2,2,2-trifluoroethylamino)cyclohexyl]methanone.

Molecular Properties

Compound Name[8-[(3S)-oxan-3-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[4-(2,2,2-trifluoroethylamino)cyclohexyl]methanone
PubChem CID121389633
Molecular FormulaC26H31F3N4O2
Molecular Weight488.55 g/mol
Exact Mass488.24
IUPAC Name[8-[(3S)-oxan-3-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[4-(2,2,2-trifluoroethylamino)cyclohexyl]methanone
SMILESO=C(C1CCC(NCC(F)(F)F)CC1)N1Cc2cccnc2Nc2ccc([C@@H]3CCCOC3)cc21
InChIInChI=1S/C26H31F3N4O2/c27-26(28,29)16-31-21-8-5-17(6-9-21)25(34)33-14-19-3-1-11-30-24(19)32-22-10-7-18(13-23(22)33)20-4-2-12-35-15-20/h1,3,7,10-11,13,17,20-21,31H,2,4-6,8-9,12,14-16H2,(H,30,32)/t17?,20-,21?/m1/s1
InChIKeyHRBPXAZOROQVEX-TWMPVWRBSA-N
XLogP5.28
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.55
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [8-[(3S)-oxan-3-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[4-(2,2,2-trifluoroethylamino)cyclohexyl]methanone?
The IUPAC name of [8-[(3S)-oxan-3-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[4-(2,2,2-trifluoroethylamino)cyclohexyl]methanone (CID 121389633) is [8-[(3S)-oxan-3-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[4-(2,2,2-trifluoroethylamino)cyclohexyl]methanone.
What is the SMILES notation for [8-[(3S)-oxan-3-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[4-(2,2,2-trifluoroethylamino)cyclohexyl]methanone?
The canonical SMILES for [8-[(3S)-oxan-3-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[4-(2,2,2-trifluoroethylamino)cyclohexyl]methanone is O=C(C1CCC(NCC(F)(F)F)CC1)N1Cc2cccnc2Nc2ccc([C@@H]3CCCOC3)cc21.
What is the InChIKey of [8-[(3S)-oxan-3-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[4-(2,2,2-trifluoroethylamino)cyclohexyl]methanone?
The InChIKey is HRBPXAZOROQVEX-TWMPVWRBSA-N. The full InChI is InChI=1S/C26H31F3N4O2/c27-26(28,29)16-31-21-8-5-17(6-9-21)25(34)33-14-19-3-1-11-30-24(19)32-22-10-7-18(13-23(22)33)20-4-2-12-35-15-20/h1,3,7,10-11,13,17,20-21,31H,2,4-6,8-9,12,14-16H2,(H,30,32)/t17?,20-,21?/m1/s1.
What are the key properties of [8-[(3S)-oxan-3-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[4-(2,2,2-trifluoroethylamino)cyclohexyl]methanone?
[8-[(3S)-oxan-3-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[4-(2,2,2-trifluoroethylamino)cyclohexyl]methanone has a molecular weight of 488.55 g/mol, XLogP of 5.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[(3S)-oxan-3-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[4-(2,2,2-trifluoroethylamino)cyclohexyl]methanone is sourced from PubChem (CID 121389633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).