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

C27H34F3N5O2 — CID 121379759

IUPAC[4-[methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone
SMILESC[C@H](N(C)C1CCC(C(=O)N2Cc3cccnc3Nc3ccc(N4CCOCC4)cc32)CC1)C(F)(F)F
InChIInChI=1S/C27H34F3N5O2/c1-18(27(28,29)30)33(2)21-7-5-19(6-8-21)26(36)35-17-20-4-3-11-31-25(20)32-23-10-9-22(16-24(23)35)34-12-14-37-15-13-34/h3-4,9-11,16,18-19,21H,5-8,12-15,17H2,1-2H3,(H,31,32)/t18-,19?,21?/m0/s1
InChIKeyQDFRXVZKQKBIKZ-JSOIOWGOSA-N
MW517.60 g/mol
LogP4.95
Rot. Bonds4

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

[4-[methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone (PubChem CID 121379759) has the molecular formula C27H34F3N5O2 and a molecular weight of 517.60 g/mol. Its IUPAC name is [4-[methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone.

Molecular Properties

Compound Name[4-[methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone
PubChem CID121379759
Molecular FormulaC27H34F3N5O2
Molecular Weight517.60 g/mol
Exact Mass517.27
IUPAC Name[4-[methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone
SMILESC[C@H](N(C)C1CCC(C(=O)N2Cc3cccnc3Nc3ccc(N4CCOCC4)cc32)CC1)C(F)(F)F
InChIInChI=1S/C27H34F3N5O2/c1-18(27(28,29)30)33(2)21-7-5-19(6-8-21)26(36)35-17-20-4-3-11-31-25(20)32-23-10-9-22(16-24(23)35)34-12-14-37-15-13-34/h3-4,9-11,16,18-19,21H,5-8,12-15,17H2,1-2H3,(H,31,32)/t18-,19?,21?/m0/s1
InChIKeyQDFRXVZKQKBIKZ-JSOIOWGOSA-N
XLogP4.95
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.60
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [4-[methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone?
The IUPAC name of [4-[methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone (CID 121379759) is [4-[methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone.
What is the SMILES notation for [4-[methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone?
The canonical SMILES for [4-[methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone is C[C@H](N(C)C1CCC(C(=O)N2Cc3cccnc3Nc3ccc(N4CCOCC4)cc32)CC1)C(F)(F)F.
What is the InChIKey of [4-[methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone?
The InChIKey is QDFRXVZKQKBIKZ-JSOIOWGOSA-N. The full InChI is InChI=1S/C27H34F3N5O2/c1-18(27(28,29)30)33(2)21-7-5-19(6-8-21)26(36)35-17-20-4-3-11-31-25(20)32-23-10-9-22(16-24(23)35)34-12-14-37-15-13-34/h3-4,9-11,16,18-19,21H,5-8,12-15,17H2,1-2H3,(H,31,32)/t18-,19?,21?/m0/s1.
What are the key properties of [4-[methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone?
[4-[methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone has a molecular weight of 517.60 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone is sourced from PubChem (CID 121379759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).