tert-butyl 4-[2-[[4-[[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]amino]pyridine-3-carbonyl]amino]ethyl]piperazine-1-carboxylate

C30H35ClFN7O4 — CID 162441551

IUPACtert-butyl 4-[2-[[4-[[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]amino]pyridine-3-carbonyl]amino]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCNC(=O)c2cnccc2Nc2cc(-c3cc(Cl)ccc3F)nc3c2OCCN3)CC1
InChIInChI=1S/C30H35ClFN7O4/c1-30(2,3)43-29(41)39-13-11-38(12-14-39)10-8-35-28(40)21-18-33-7-6-23(21)36-25-17-24(20-16-19(31)4-5-22(20)32)37-27-26(25)42-15-9-34-27/h4-7,16-18H,8-15H2,1-3H3,(H,35,40)(H2,33,34,36,37)
InChIKeyCNYKOSKRFXQLGM-UHFFFAOYSA-N
MW612.11 g/mol
LogP4.77
Rot. Bonds7

About tert-butyl 4-[2-[[4-[[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]amino]pyridine-3-carbonyl]amino]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[4-[[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]amino]pyridine-3-carbonyl]amino]ethyl]piperazine-1-carboxylate (PubChem CID 162441551) has the molecular formula C30H35ClFN7O4 and a molecular weight of 612.11 g/mol. Its IUPAC name is tert-butyl 4-[2-[[4-[[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]amino]pyridine-3-carbonyl]amino]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[4-[[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]amino]pyridine-3-carbonyl]amino]ethyl]piperazine-1-carboxylate
PubChem CID162441551
Molecular FormulaC30H35ClFN7O4
Molecular Weight612.11 g/mol
Exact Mass611.24
IUPAC Nametert-butyl 4-[2-[[4-[[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]amino]pyridine-3-carbonyl]amino]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCNC(=O)c2cnccc2Nc2cc(-c3cc(Cl)ccc3F)nc3c2OCCN3)CC1
InChIInChI=1S/C30H35ClFN7O4/c1-30(2,3)43-29(41)39-13-11-38(12-14-39)10-8-35-28(40)21-18-33-7-6-23(21)36-25-17-24(20-16-19(31)4-5-22(20)32)37-27-26(25)42-15-9-34-27/h4-7,16-18H,8-15H2,1-3H3,(H,35,40)(H2,33,34,36,37)
InChIKeyCNYKOSKRFXQLGM-UHFFFAOYSA-N
XLogP4.77
TPSA120.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.11
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[2-[[4-[[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]amino]pyridine-3-carbonyl]amino]ethyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[4-[[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]amino]pyridine-3-carbonyl]amino]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[4-[[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]amino]pyridine-3-carbonyl]amino]ethyl]piperazine-1-carboxylate (CID 162441551) is tert-butyl 4-[2-[[4-[[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]amino]pyridine-3-carbonyl]amino]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[4-[[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]amino]pyridine-3-carbonyl]amino]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[4-[[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]amino]pyridine-3-carbonyl]amino]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCNC(=O)c2cnccc2Nc2cc(-c3cc(Cl)ccc3F)nc3c2OCCN3)CC1.
What is the InChIKey of tert-butyl 4-[2-[[4-[[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]amino]pyridine-3-carbonyl]amino]ethyl]piperazine-1-carboxylate?
The InChIKey is CNYKOSKRFXQLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClFN7O4/c1-30(2,3)43-29(41)39-13-11-38(12-14-39)10-8-35-28(40)21-18-33-7-6-23(21)36-25-17-24(20-16-19(31)4-5-22(20)32)37-27-26(25)42-15-9-34-27/h4-7,16-18H,8-15H2,1-3H3,(H,35,40)(H2,33,34,36,37).
What are the key properties of tert-butyl 4-[2-[[4-[[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]amino]pyridine-3-carbonyl]amino]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[4-[[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]amino]pyridine-3-carbonyl]amino]ethyl]piperazine-1-carboxylate has a molecular weight of 612.11 g/mol, XLogP of 4.77, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[4-[[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]amino]pyridine-3-carbonyl]amino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 162441551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).