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

C24H37F3N4O2 — CID 145451902

IUPACtert-butyl (NZ)-N-[[4-[2-[2-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl]ethyl]cyclohexyl]methylidene]carbamate
SMILESCC(C)(C)OC(=O)/N=C\C1CCC(CCN2CCc3cn(CCC(F)(F)F)nc3CC2)CC1
InChIInChI=1S/C24H37F3N4O2/c1-23(2,3)33-22(32)28-16-19-6-4-18(5-7-19)8-12-30-13-9-20-17-31(15-11-24(25,26)27)29-21(20)10-14-30/h16-19H,4-15H2,1-3H3/b28-16-
InChIKeyPFLWRNGKGRGTEA-NTFVMDSBSA-N
MW470.58 g/mol
LogP5.44
Rot. Bonds6

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

tert-butyl (NZ)-N-[[4-[2-[2-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl]ethyl]cyclohexyl]methylidene]carbamate (PubChem CID 145451902) has the molecular formula C24H37F3N4O2 and a molecular weight of 470.58 g/mol. Its IUPAC name is tert-butyl (NZ)-N-[[4-[2-[2-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl]ethyl]cyclohexyl]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl (NZ)-N-[[4-[2-[2-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl]ethyl]cyclohexyl]methylidene]carbamate
PubChem CID145451902
Molecular FormulaC24H37F3N4O2
Molecular Weight470.58 g/mol
Exact Mass470.29
IUPAC Nametert-butyl (NZ)-N-[[4-[2-[2-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl]ethyl]cyclohexyl]methylidene]carbamate
SMILESCC(C)(C)OC(=O)/N=C\C1CCC(CCN2CCc3cn(CCC(F)(F)F)nc3CC2)CC1
InChIInChI=1S/C24H37F3N4O2/c1-23(2,3)33-22(32)28-16-19-6-4-18(5-7-19)8-12-30-13-9-20-17-31(15-11-24(25,26)27)29-21(20)10-14-30/h16-19H,4-15H2,1-3H3/b28-16-
InChIKeyPFLWRNGKGRGTEA-NTFVMDSBSA-N
XLogP5.44
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.58
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (NZ)-N-[[4-[2-[2-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl]ethyl]cyclohexyl]methylidene]carbamate?
The IUPAC name of tert-butyl (NZ)-N-[[4-[2-[2-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl]ethyl]cyclohexyl]methylidene]carbamate (CID 145451902) is tert-butyl (NZ)-N-[[4-[2-[2-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl]ethyl]cyclohexyl]methylidene]carbamate.
What is the SMILES notation for tert-butyl (NZ)-N-[[4-[2-[2-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl]ethyl]cyclohexyl]methylidene]carbamate?
The canonical SMILES for tert-butyl (NZ)-N-[[4-[2-[2-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl]ethyl]cyclohexyl]methylidene]carbamate is CC(C)(C)OC(=O)/N=C\C1CCC(CCN2CCc3cn(CCC(F)(F)F)nc3CC2)CC1.
What is the InChIKey of tert-butyl (NZ)-N-[[4-[2-[2-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl]ethyl]cyclohexyl]methylidene]carbamate?
The InChIKey is PFLWRNGKGRGTEA-NTFVMDSBSA-N. The full InChI is InChI=1S/C24H37F3N4O2/c1-23(2,3)33-22(32)28-16-19-6-4-18(5-7-19)8-12-30-13-9-20-17-31(15-11-24(25,26)27)29-21(20)10-14-30/h16-19H,4-15H2,1-3H3/b28-16-.
What are the key properties of tert-butyl (NZ)-N-[[4-[2-[2-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl]ethyl]cyclohexyl]methylidene]carbamate?
tert-butyl (NZ)-N-[[4-[2-[2-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl]ethyl]cyclohexyl]methylidene]carbamate has a molecular weight of 470.58 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NZ)-N-[[4-[2-[2-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl]ethyl]cyclohexyl]methylidene]carbamate is sourced from PubChem (CID 145451902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).