tert-butyl N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]carbamate

C24H37F3N4O2 — CID 138670363

IUPACtert-butyl N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(CCN2CCc3cnc(CCC(F)(F)F)nc3CC2)CC1
InChIInChI=1S/C24H37F3N4O2/c1-23(2,3)33-22(32)29-19-6-4-17(5-7-19)9-13-31-14-10-18-16-28-21(8-12-24(25,26)27)30-20(18)11-15-31/h16-17,19H,4-15H2,1-3H3,(H,29,32)
InChIKeyBEUBQWJSWGITEE-UHFFFAOYSA-N
MW470.58 g/mol
LogP4.85
Rot. Bonds6

About tert-butyl N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]carbamate

tert-butyl N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]carbamate (PubChem CID 138670363) has the molecular formula C24H37F3N4O2 and a molecular weight of 470.58 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]carbamate
PubChem CID138670363
Molecular FormulaC24H37F3N4O2
Molecular Weight470.58 g/mol
Exact Mass470.29
IUPAC Nametert-butyl N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(CCN2CCc3cnc(CCC(F)(F)F)nc3CC2)CC1
InChIInChI=1S/C24H37F3N4O2/c1-23(2,3)33-22(32)29-19-6-4-17(5-7-19)9-13-31-14-10-18-16-28-21(8-12-24(25,26)27)30-20(18)11-15-31/h16-17,19H,4-15H2,1-3H3,(H,29,32)
InChIKeyBEUBQWJSWGITEE-UHFFFAOYSA-N
XLogP4.85
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]carbamate (CID 138670363) is tert-butyl N-[4-[2-[2-(3,3,3-trifluoropropyl)-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-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(CCN2CCc3cnc(CCC(F)(F)F)nc3CC2)CC1.
What is the InChIKey of tert-butyl N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]carbamate?
The InChIKey is BEUBQWJSWGITEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37F3N4O2/c1-23(2,3)33-22(32)29-19-6-4-17(5-7-19)9-13-31-14-10-18-16-28-21(8-12-24(25,26)27)30-20(18)11-15-31/h16-17,19H,4-15H2,1-3H3,(H,29,32).
What are the key properties of tert-butyl N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]carbamate?
tert-butyl N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]carbamate has a molecular weight of 470.58 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]carbamate is sourced from PubChem (CID 138670363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).