tert-butyl N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]carbamate

C23H36F2N4O3 — CID 138671272

IUPACtert-butyl N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(CCN2CCc3cnc(OCC(F)F)nc3CC2)CC1
InChIInChI=1S/C23H36F2N4O3/c1-23(2,3)32-22(30)27-18-6-4-16(5-7-18)8-11-29-12-9-17-14-26-21(31-15-20(24)25)28-19(17)10-13-29/h14,16,18,20H,4-13,15H2,1-3H3,(H,27,30)
InChIKeyHRLFTIUXZYLPIF-UHFFFAOYSA-N
MW454.56 g/mol
LogP3.99
Rot. Bonds7

About tert-butyl N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]carbamate

tert-butyl N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]carbamate (PubChem CID 138671272) has the molecular formula C23H36F2N4O3 and a molecular weight of 454.56 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]carbamate
PubChem CID138671272
Molecular FormulaC23H36F2N4O3
Molecular Weight454.56 g/mol
Exact Mass454.28
IUPAC Nametert-butyl N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(CCN2CCc3cnc(OCC(F)F)nc3CC2)CC1
InChIInChI=1S/C23H36F2N4O3/c1-23(2,3)32-22(30)27-18-6-4-16(5-7-18)8-11-29-12-9-17-14-26-21(31-15-20(24)25)28-19(17)10-13-29/h14,16,18,20H,4-13,15H2,1-3H3,(H,27,30)
InChIKeyHRLFTIUXZYLPIF-UHFFFAOYSA-N
XLogP3.99
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]carbamate (CID 138671272) is tert-butyl N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(CCN2CCc3cnc(OCC(F)F)nc3CC2)CC1.
What is the InChIKey of tert-butyl N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]carbamate?
The InChIKey is HRLFTIUXZYLPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36F2N4O3/c1-23(2,3)32-22(30)27-18-6-4-16(5-7-18)8-11-29-12-9-17-14-26-21(31-15-20(24)25)28-19(17)10-13-29/h14,16,18,20H,4-13,15H2,1-3H3,(H,27,30).
What are the key properties of tert-butyl N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]carbamate?
tert-butyl N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]carbamate has a molecular weight of 454.56 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]carbamate is sourced from PubChem (CID 138671272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).