tert-butyl 1-(3-fluoropropyl)-11-methyl-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate

C22H33FN2O2 — CID 58494932

IUPACtert-butyl 1-(3-fluoropropyl)-11-methyl-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate
SMILESCc1c2c(cc3c1N(CCCF)CCC3)CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C22H33FN2O2/c1-16-19-9-14-25(21(26)27-22(2,3)4)13-8-17(19)15-18-7-5-11-24(20(16)18)12-6-10-23/h15H,5-14H2,1-4H3
InChIKeyOFHJGXLQJRPYCY-UHFFFAOYSA-N
MW376.52 g/mol
LogP4.44
Rot. Bonds3

About tert-butyl 1-(3-fluoropropyl)-11-methyl-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate

tert-butyl 1-(3-fluoropropyl)-11-methyl-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate (PubChem CID 58494932) has the molecular formula C22H33FN2O2 and a molecular weight of 376.52 g/mol. Its IUPAC name is tert-butyl 1-(3-fluoropropyl)-11-methyl-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(3-fluoropropyl)-11-methyl-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate
PubChem CID58494932
Molecular FormulaC22H33FN2O2
Molecular Weight376.52 g/mol
Exact Mass376.25
IUPAC Nametert-butyl 1-(3-fluoropropyl)-11-methyl-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate
SMILESCc1c2c(cc3c1N(CCCF)CCC3)CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C22H33FN2O2/c1-16-19-9-14-25(21(26)27-22(2,3)4)13-8-17(19)15-18-7-5-11-24(20(16)18)12-6-10-23/h15H,5-14H2,1-4H3
InChIKeyOFHJGXLQJRPYCY-UHFFFAOYSA-N
XLogP4.44
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 1-(3-fluoropropyl)-11-methyl-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate with MolForge

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Related Compounds

ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,7-diethyl-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 9938042
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2,6,7-trimethyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 9959132
propyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-3,4,6,7,8,9-hexahydro-2H-benzo[g]quinoline-1-carboxylate
CID 10054069
propyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-3,4,6,7,8,9-hexahydro-2H-benzo[g]quinoline-1-carboxylate
CID 11955403
tert-butyl 6-(trifluoromethyl)-3,4-dihydroquinoline-1(2H)-carboxylate
CID 22735279
tert-butyl (11S,16R)-3-[2,4-bis(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate
CID 23541967
tert-butyl (11S,16R)-3-[2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate
CID 23541980
tert-butyl (11S,16R)-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate
CID 23541993
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,7-diethyl-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 49854645
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2,6,7-trimethyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 49854762
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,7-bis(fluoromethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 57300733
tert-butyl 11-bromo-1-(3-fluoropropyl)-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate
CID 58494952

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(3-fluoropropyl)-11-methyl-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate?
The IUPAC name of tert-butyl 1-(3-fluoropropyl)-11-methyl-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate (CID 58494932) is tert-butyl 1-(3-fluoropropyl)-11-methyl-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate.
What is the SMILES notation for tert-butyl 1-(3-fluoropropyl)-11-methyl-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate?
The canonical SMILES for tert-butyl 1-(3-fluoropropyl)-11-methyl-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate is Cc1c2c(cc3c1N(CCCF)CCC3)CCN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 1-(3-fluoropropyl)-11-methyl-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate?
The InChIKey is OFHJGXLQJRPYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33FN2O2/c1-16-19-9-14-25(21(26)27-22(2,3)4)13-8-17(19)15-18-7-5-11-24(20(16)18)12-6-10-23/h15H,5-14H2,1-4H3.
What are the key properties of tert-butyl 1-(3-fluoropropyl)-11-methyl-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate?
tert-butyl 1-(3-fluoropropyl)-11-methyl-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate has a molecular weight of 376.52 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(3-fluoropropyl)-11-methyl-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate is sourced from PubChem (CID 58494932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).