[8-[(3,5-difluorophenyl)methyl-propan-2-ylamino]-2-morpholin-4-ylquinoxalin-6-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone

C31H40F2N6O2 — CID 129030018

IUPAC[8-[(3,5-difluorophenyl)methyl-propan-2-ylamino]-2-morpholin-4-ylquinoxalin-6-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
SMILESCC(C)N1CCCN(C(=O)c2cc(N(Cc3cc(F)cc(F)c3)C(C)C)c3nc(N4CCOCC4)cnc3c2)CC1
InChIInChI=1S/C31H40F2N6O2/c1-21(2)36-6-5-7-38(9-8-36)31(40)24-16-27-30(35-29(19-34-27)37-10-12-41-13-11-37)28(17-24)39(22(3)4)20-23-14-25(32)18-26(33)15-23/h14-19,21-22H,5-13,20H2,1-4H3
InChIKeyRUQDADFMTXXPBX-UHFFFAOYSA-N
MW566.70 g/mol
LogP4.72
Rot. Bonds7

About [8-[(3,5-difluorophenyl)methyl-propan-2-ylamino]-2-morpholin-4-ylquinoxalin-6-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone

[8-[(3,5-difluorophenyl)methyl-propan-2-ylamino]-2-morpholin-4-ylquinoxalin-6-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone (PubChem CID 129030018) has the molecular formula C31H40F2N6O2 and a molecular weight of 566.70 g/mol. Its IUPAC name is [8-[(3,5-difluorophenyl)methyl-propan-2-ylamino]-2-morpholin-4-ylquinoxalin-6-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[8-[(3,5-difluorophenyl)methyl-propan-2-ylamino]-2-morpholin-4-ylquinoxalin-6-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
PubChem CID129030018
Molecular FormulaC31H40F2N6O2
Molecular Weight566.70 g/mol
Exact Mass566.32
IUPAC Name[8-[(3,5-difluorophenyl)methyl-propan-2-ylamino]-2-morpholin-4-ylquinoxalin-6-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
SMILESCC(C)N1CCCN(C(=O)c2cc(N(Cc3cc(F)cc(F)c3)C(C)C)c3nc(N4CCOCC4)cnc3c2)CC1
InChIInChI=1S/C31H40F2N6O2/c1-21(2)36-6-5-7-38(9-8-36)31(40)24-16-27-30(35-29(19-34-27)37-10-12-41-13-11-37)28(17-24)39(22(3)4)20-23-14-25(32)18-26(33)15-23/h14-19,21-22H,5-13,20H2,1-4H3
InChIKeyRUQDADFMTXXPBX-UHFFFAOYSA-N
XLogP4.72
TPSA65.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.70
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[8-[1-(3,5-difluoroanilino)ethyl]-2-morpholin-4-ylquinoxalin-6-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 129030423
8-[(3,5-difluorophenyl)methylamino]-N,N-dimethyl-2-morpholin-4-ylquinoxaline-6-carboxamide
CID 129030075
8-[(3,5-difluorophenyl)methylamino]-N-methyl-2-morpholin-4-yl-N-[2-(propan-2-ylamino)ethyl]quinoxaline-6-carboxamide
CID 129030381
[8-[1-(3-fluoroanilino)ethyl]-2-morpholin-4-ylquinoxalin-6-yl]-(3-hydroxypiperidin-1-yl)methanone
CID 129030553
8-[1-(3,5-difluoroanilino)ethyl]-N-[2-(dimethylamino)ethyl]-N-methyl-2-morpholin-4-ylquinoxaline-6-carboxamide;ethane
CID 145289333
[8-[1-(3,5-difluorophenyl)pyrrolidin-2-yl]-2-morpholin-4-ylquinoxalin-6-yl]-(3-hydroxyazetidin-1-yl)methanone
CID 129030391
tert-butyl N-[2-[[8-[(3,5-difluorophenyl)methylamino]-2-morpholin-4-ylquinoxaline-6-carbonyl]-methylamino]ethyl]-N-propan-2-ylcarbamate
CID 129029897
8-[1-(3,5-difluorophenyl)pyrrolidin-2-yl]-N-(1-hydroxypropan-2-yl)-2-morpholin-4-ylquinoxaline-6-carboxamide
CID 129030082
8-[1-(3-fluoro-N-methylanilino)ethyl]-2-morpholin-4-ylquinoxaline-6-carboxylic acid
CID 129030184
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[8-[(1R)-1-(3,4-difluoroanilino)ethyl]-2-morpholin-4-ylquinoxalin-6-yl]methanone
CID 129030123
8-(1-hydroxyethyl)-N,N-dimethyl-2-morpholin-4-ylquinoxaline-6-carboxamide
CID 129030292
2-[[8-[1-(3,5-difluorophenyl)pyrrolidin-2-yl]-2-morpholin-4-ylquinoxalin-6-yl]methyl-methylamino]ethanol
CID 129029981

Frequently Asked Questions

What is the IUPAC name of [8-[(3,5-difluorophenyl)methyl-propan-2-ylamino]-2-morpholin-4-ylquinoxalin-6-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [8-[(3,5-difluorophenyl)methyl-propan-2-ylamino]-2-morpholin-4-ylquinoxalin-6-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone (CID 129030018) is [8-[(3,5-difluorophenyl)methyl-propan-2-ylamino]-2-morpholin-4-ylquinoxalin-6-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [8-[(3,5-difluorophenyl)methyl-propan-2-ylamino]-2-morpholin-4-ylquinoxalin-6-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [8-[(3,5-difluorophenyl)methyl-propan-2-ylamino]-2-morpholin-4-ylquinoxalin-6-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone is CC(C)N1CCCN(C(=O)c2cc(N(Cc3cc(F)cc(F)c3)C(C)C)c3nc(N4CCOCC4)cnc3c2)CC1.
What is the InChIKey of [8-[(3,5-difluorophenyl)methyl-propan-2-ylamino]-2-morpholin-4-ylquinoxalin-6-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone?
The InChIKey is RUQDADFMTXXPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F2N6O2/c1-21(2)36-6-5-7-38(9-8-36)31(40)24-16-27-30(35-29(19-34-27)37-10-12-41-13-11-37)28(17-24)39(22(3)4)20-23-14-25(32)18-26(33)15-23/h14-19,21-22H,5-13,20H2,1-4H3.
What are the key properties of [8-[(3,5-difluorophenyl)methyl-propan-2-ylamino]-2-morpholin-4-ylquinoxalin-6-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone?
[8-[(3,5-difluorophenyl)methyl-propan-2-ylamino]-2-morpholin-4-ylquinoxalin-6-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone has a molecular weight of 566.70 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[(3,5-difluorophenyl)methyl-propan-2-ylamino]-2-morpholin-4-ylquinoxalin-6-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 129030018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).