tert-butyl 10-(3-fluorophenyl)-4-methyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate

C22H24FN3O2 — CID 58403948

IUPACtert-butyl 10-(3-fluorophenyl)-4-methyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate
SMILESCc1ccc2[nH]c3c(c2n1)CCN(C(=O)OC(C)(C)C)C3c1cccc(F)c1
InChIInChI=1S/C22H24FN3O2/c1-13-8-9-17-18(24-13)16-10-11-26(21(27)28-22(2,3)4)20(19(16)25-17)14-6-5-7-15(23)12-14/h5-9,12,20,25H,10-11H2,1-4H3
InChIKeyBYZWMRUDLCXNMC-UHFFFAOYSA-N
MW381.45 g/mol
LogP4.89
Rot. Bonds1

About tert-butyl 10-(3-fluorophenyl)-4-methyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate

tert-butyl 10-(3-fluorophenyl)-4-methyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate (PubChem CID 58403948) has the molecular formula C22H24FN3O2 and a molecular weight of 381.45 g/mol. Its IUPAC name is tert-butyl 10-(3-fluorophenyl)-4-methyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate.

Molecular Properties

Compound Nametert-butyl 10-(3-fluorophenyl)-4-methyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate
PubChem CID58403948
Molecular FormulaC22H24FN3O2
Molecular Weight381.45 g/mol
Exact Mass381.19
IUPAC Nametert-butyl 10-(3-fluorophenyl)-4-methyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate
SMILESCc1ccc2[nH]c3c(c2n1)CCN(C(=O)OC(C)(C)C)C3c1cccc(F)c1
InChIInChI=1S/C22H24FN3O2/c1-13-8-9-17-18(24-13)16-10-11-26(21(27)28-22(2,3)4)20(19(16)25-17)14-6-5-7-15(23)12-14/h5-9,12,20,25H,10-11H2,1-4H3
InChIKeyBYZWMRUDLCXNMC-UHFFFAOYSA-N
XLogP4.89
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[10-(3-fluorophenyl)-4-methoxy-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl]ethanone
CID 67253494
N-(3,5-dimethylphenyl)-10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide
CID 11690162
1-[10-(3-fluorophenyl)-3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]ethanone
CID 66871810
1-[10-(3-fluorophenyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl]ethanone
CID 23113577
tert-butyl (3S)-2-(3-fluorophenyl)-3-methylpyrrolidine-1-carboxylate
CID 66684612
3-amino-1-[1-(3-fluorophenyl)-6-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 59597096
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CID 127239982
tert-butyl (2R)-4-deuterio-4-fluoro-2-(3-fluorophenyl)pyrrolidine-1-carboxylate
CID 87111482
methyl 1-(3-trimethylsilylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 23113736
tert-butyl 3-oxo-2-phenylpyrrolidine-1-carboxylate
CID 11414318
tert-butyl N-[3-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]carbamate
CID 59597095
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 10-(3-fluorophenyl)-4-methyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate?
The IUPAC name of tert-butyl 10-(3-fluorophenyl)-4-methyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate (CID 58403948) is tert-butyl 10-(3-fluorophenyl)-4-methyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate.
What is the SMILES notation for tert-butyl 10-(3-fluorophenyl)-4-methyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate?
The canonical SMILES for tert-butyl 10-(3-fluorophenyl)-4-methyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate is Cc1ccc2[nH]c3c(c2n1)CCN(C(=O)OC(C)(C)C)C3c1cccc(F)c1.
What is the InChIKey of tert-butyl 10-(3-fluorophenyl)-4-methyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate?
The InChIKey is BYZWMRUDLCXNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O2/c1-13-8-9-17-18(24-13)16-10-11-26(21(27)28-22(2,3)4)20(19(16)25-17)14-6-5-7-15(23)12-14/h5-9,12,20,25H,10-11H2,1-4H3.
What are the key properties of tert-butyl 10-(3-fluorophenyl)-4-methyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate?
tert-butyl 10-(3-fluorophenyl)-4-methyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate has a molecular weight of 381.45 g/mol, XLogP of 4.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 10-(3-fluorophenyl)-4-methyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate is sourced from PubChem (CID 58403948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).