tert-butyl N-[(3R)-1-[4-(3-fluoro-4-isocyanophenyl)-5-quinoxalin-6-ylthiophene-2-carbonyl]piperidin-3-yl]carbamate

C30H28FN5O3S — CID 171735041

IUPACtert-butyl N-[(3R)-1-[4-(3-fluoro-4-isocyanophenyl)-5-quinoxalin-6-ylthiophene-2-carbonyl]piperidin-3-yl]carbamate
SMILES[C-]#[N+]c1ccc(-c2cc(C(=O)N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)sc2-c2ccc3nccnc3c2)cc1F
InChIInChI=1S/C30H28FN5O3S/c1-30(2,3)39-29(38)35-20-6-5-13-36(17-20)28(37)26-16-21(18-7-9-23(32-4)22(31)14-18)27(40-26)19-8-10-24-25(15-19)34-12-11-33-24/h7-12,14-16,20H,5-6,13,17H2,1-3H3,(H,35,38)/t20-/m1/s1
InChIKeyUECFHGPJUMEUCB-HXUWFJFHSA-N
MW557.65 g/mol
LogP6.84
Rot. Bonds4

About tert-butyl N-[(3R)-1-[4-(3-fluoro-4-isocyanophenyl)-5-quinoxalin-6-ylthiophene-2-carbonyl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[4-(3-fluoro-4-isocyanophenyl)-5-quinoxalin-6-ylthiophene-2-carbonyl]piperidin-3-yl]carbamate (PubChem CID 171735041) has the molecular formula C30H28FN5O3S and a molecular weight of 557.65 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[4-(3-fluoro-4-isocyanophenyl)-5-quinoxalin-6-ylthiophene-2-carbonyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[4-(3-fluoro-4-isocyanophenyl)-5-quinoxalin-6-ylthiophene-2-carbonyl]piperidin-3-yl]carbamate
PubChem CID171735041
Molecular FormulaC30H28FN5O3S
Molecular Weight557.65 g/mol
Exact Mass557.19
IUPAC Nametert-butyl N-[(3R)-1-[4-(3-fluoro-4-isocyanophenyl)-5-quinoxalin-6-ylthiophene-2-carbonyl]piperidin-3-yl]carbamate
SMILES[C-]#[N+]c1ccc(-c2cc(C(=O)N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)sc2-c2ccc3nccnc3c2)cc1F
InChIInChI=1S/C30H28FN5O3S/c1-30(2,3)39-29(38)35-20-6-5-13-36(17-20)28(37)26-16-21(18-7-9-23(32-4)22(31)14-18)27(40-26)19-8-10-24-25(15-19)34-12-11-33-24/h7-12,14-16,20H,5-6,13,17H2,1-3H3,(H,35,38)/t20-/m1/s1
InChIKeyUECFHGPJUMEUCB-HXUWFJFHSA-N
XLogP6.84
TPSA88.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.65
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[4-(3-fluoro-4-isocyanophenyl)-5-quinoxalin-6-ylthiophene-2-carbonyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[4-(3-fluoro-4-isocyanophenyl)-5-quinoxalin-6-ylthiophene-2-carbonyl]piperidin-3-yl]carbamate (CID 171735041) is tert-butyl N-[(3R)-1-[4-(3-fluoro-4-isocyanophenyl)-5-quinoxalin-6-ylthiophene-2-carbonyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[4-(3-fluoro-4-isocyanophenyl)-5-quinoxalin-6-ylthiophene-2-carbonyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[4-(3-fluoro-4-isocyanophenyl)-5-quinoxalin-6-ylthiophene-2-carbonyl]piperidin-3-yl]carbamate is [C-]#[N+]c1ccc(-c2cc(C(=O)N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)sc2-c2ccc3nccnc3c2)cc1F.
What is the InChIKey of tert-butyl N-[(3R)-1-[4-(3-fluoro-4-isocyanophenyl)-5-quinoxalin-6-ylthiophene-2-carbonyl]piperidin-3-yl]carbamate?
The InChIKey is UECFHGPJUMEUCB-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H28FN5O3S/c1-30(2,3)39-29(38)35-20-6-5-13-36(17-20)28(37)26-16-21(18-7-9-23(32-4)22(31)14-18)27(40-26)19-8-10-24-25(15-19)34-12-11-33-24/h7-12,14-16,20H,5-6,13,17H2,1-3H3,(H,35,38)/t20-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[4-(3-fluoro-4-isocyanophenyl)-5-quinoxalin-6-ylthiophene-2-carbonyl]piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[4-(3-fluoro-4-isocyanophenyl)-5-quinoxalin-6-ylthiophene-2-carbonyl]piperidin-3-yl]carbamate has a molecular weight of 557.65 g/mol, XLogP of 6.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[4-(3-fluoro-4-isocyanophenyl)-5-quinoxalin-6-ylthiophene-2-carbonyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 171735041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).