tert-butyl N-[2-[[8-[(3,5-difluorophenyl)methylamino]-2-morpholin-4-ylquinoxaline-6-carbonyl]-methylamino]ethyl]-N-propan-2-ylcarbamate

C31H40F2N6O4 — CID 129029897

IUPACtert-butyl N-[2-[[8-[(3,5-difluorophenyl)methylamino]-2-morpholin-4-ylquinoxaline-6-carbonyl]-methylamino]ethyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(CCN(C)C(=O)c1cc(NCc2cc(F)cc(F)c2)c2nc(N3CCOCC3)cnc2c1)C(=O)OC(C)(C)C
InChIInChI=1S/C31H40F2N6O4/c1-20(2)39(30(41)43-31(3,4)5)8-7-37(6)29(40)22-15-25(34-18-21-13-23(32)17-24(33)14-21)28-26(16-22)35-19-27(36-28)38-9-11-42-12-10-38/h13-17,19-20,34H,7-12,18H2,1-6H3
InChIKeyFEHKQTIOMTXJAL-UHFFFAOYSA-N
MW598.70 g/mol
LogP5.07
Rot. Bonds9

About tert-butyl N-[2-[[8-[(3,5-difluorophenyl)methylamino]-2-morpholin-4-ylquinoxaline-6-carbonyl]-methylamino]ethyl]-N-propan-2-ylcarbamate

tert-butyl N-[2-[[8-[(3,5-difluorophenyl)methylamino]-2-morpholin-4-ylquinoxaline-6-carbonyl]-methylamino]ethyl]-N-propan-2-ylcarbamate (PubChem CID 129029897) has the molecular formula C31H40F2N6O4 and a molecular weight of 598.70 g/mol. Its IUPAC name is tert-butyl N-[2-[[8-[(3,5-difluorophenyl)methylamino]-2-morpholin-4-ylquinoxaline-6-carbonyl]-methylamino]ethyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[8-[(3,5-difluorophenyl)methylamino]-2-morpholin-4-ylquinoxaline-6-carbonyl]-methylamino]ethyl]-N-propan-2-ylcarbamate
PubChem CID129029897
Molecular FormulaC31H40F2N6O4
Molecular Weight598.70 g/mol
Exact Mass598.31
IUPAC Nametert-butyl N-[2-[[8-[(3,5-difluorophenyl)methylamino]-2-morpholin-4-ylquinoxaline-6-carbonyl]-methylamino]ethyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(CCN(C)C(=O)c1cc(NCc2cc(F)cc(F)c2)c2nc(N3CCOCC3)cnc2c1)C(=O)OC(C)(C)C
InChIInChI=1S/C31H40F2N6O4/c1-20(2)39(30(41)43-31(3,4)5)8-7-37(6)29(40)22-15-25(34-18-21-13-23(32)17-24(33)14-21)28-26(16-22)35-19-27(36-28)38-9-11-42-12-10-38/h13-17,19-20,34H,7-12,18H2,1-6H3
InChIKeyFEHKQTIOMTXJAL-UHFFFAOYSA-N
XLogP5.07
TPSA100.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.70
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[8-[(3,5-difluorophenyl)methylamino]-2-morpholin-4-ylquinoxaline-6-carbonyl]-methylamino]ethyl]-N-propan-2-ylcarbamate?
The IUPAC name of tert-butyl N-[2-[[8-[(3,5-difluorophenyl)methylamino]-2-morpholin-4-ylquinoxaline-6-carbonyl]-methylamino]ethyl]-N-propan-2-ylcarbamate (CID 129029897) is tert-butyl N-[2-[[8-[(3,5-difluorophenyl)methylamino]-2-morpholin-4-ylquinoxaline-6-carbonyl]-methylamino]ethyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[8-[(3,5-difluorophenyl)methylamino]-2-morpholin-4-ylquinoxaline-6-carbonyl]-methylamino]ethyl]-N-propan-2-ylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[8-[(3,5-difluorophenyl)methylamino]-2-morpholin-4-ylquinoxaline-6-carbonyl]-methylamino]ethyl]-N-propan-2-ylcarbamate is CC(C)N(CCN(C)C(=O)c1cc(NCc2cc(F)cc(F)c2)c2nc(N3CCOCC3)cnc2c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[8-[(3,5-difluorophenyl)methylamino]-2-morpholin-4-ylquinoxaline-6-carbonyl]-methylamino]ethyl]-N-propan-2-ylcarbamate?
The InChIKey is FEHKQTIOMTXJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F2N6O4/c1-20(2)39(30(41)43-31(3,4)5)8-7-37(6)29(40)22-15-25(34-18-21-13-23(32)17-24(33)14-21)28-26(16-22)35-19-27(36-28)38-9-11-42-12-10-38/h13-17,19-20,34H,7-12,18H2,1-6H3.
What are the key properties of tert-butyl N-[2-[[8-[(3,5-difluorophenyl)methylamino]-2-morpholin-4-ylquinoxaline-6-carbonyl]-methylamino]ethyl]-N-propan-2-ylcarbamate?
tert-butyl N-[2-[[8-[(3,5-difluorophenyl)methylamino]-2-morpholin-4-ylquinoxaline-6-carbonyl]-methylamino]ethyl]-N-propan-2-ylcarbamate has a molecular weight of 598.70 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[8-[(3,5-difluorophenyl)methylamino]-2-morpholin-4-ylquinoxaline-6-carbonyl]-methylamino]ethyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 129029897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).