N-tert-butyl-2-[[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-quinolin-3-ylamino]butanamide

C26H28FN7O2 — CID 3178730

IUPACN-tert-butyl-2-[[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-quinolin-3-ylamino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccccc2F)n1)c1cnc2ccccc2c1
InChIInChI=1S/C26H28FN7O2/c1-5-22(25(36)29-26(2,3)4)34(18-14-17-10-6-9-13-21(17)28-15-18)23(35)16-33-31-24(30-32-33)19-11-7-8-12-20(19)27/h6-15,22H,5,16H2,1-4H3,(H,29,36)
InChIKeyNSWYBQLEAZUFSV-UHFFFAOYSA-N
MW489.56 g/mol
LogP3.75
Rot. Bonds7

About N-tert-butyl-2-[[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-quinolin-3-ylamino]butanamide

N-tert-butyl-2-[[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-quinolin-3-ylamino]butanamide (PubChem CID 3178730) has the molecular formula C26H28FN7O2 and a molecular weight of 489.56 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-quinolin-3-ylamino]butanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-quinolin-3-ylamino]butanamide
PubChem CID3178730
Molecular FormulaC26H28FN7O2
Molecular Weight489.56 g/mol
Exact Mass489.23
IUPAC NameN-tert-butyl-2-[[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-quinolin-3-ylamino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccccc2F)n1)c1cnc2ccccc2c1
InChIInChI=1S/C26H28FN7O2/c1-5-22(25(36)29-26(2,3)4)34(18-14-17-10-6-9-13-21(17)28-15-18)23(35)16-33-31-24(30-32-33)19-11-7-8-12-20(19)27/h6-15,22H,5,16H2,1-4H3,(H,29,36)
InChIKeyNSWYBQLEAZUFSV-UHFFFAOYSA-N
XLogP3.75
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.56
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-quinolin-3-ylamino]butanamide?
The IUPAC name of N-tert-butyl-2-[[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-quinolin-3-ylamino]butanamide (CID 3178730) is N-tert-butyl-2-[[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-quinolin-3-ylamino]butanamide.
What is the SMILES notation for N-tert-butyl-2-[[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-quinolin-3-ylamino]butanamide?
The canonical SMILES for N-tert-butyl-2-[[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-quinolin-3-ylamino]butanamide is CCC(C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccccc2F)n1)c1cnc2ccccc2c1.
What is the InChIKey of N-tert-butyl-2-[[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-quinolin-3-ylamino]butanamide?
The InChIKey is NSWYBQLEAZUFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7O2/c1-5-22(25(36)29-26(2,3)4)34(18-14-17-10-6-9-13-21(17)28-15-18)23(35)16-33-31-24(30-32-33)19-11-7-8-12-20(19)27/h6-15,22H,5,16H2,1-4H3,(H,29,36).
What are the key properties of N-tert-butyl-2-[[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-quinolin-3-ylamino]butanamide?
N-tert-butyl-2-[[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-quinolin-3-ylamino]butanamide has a molecular weight of 489.56 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-quinolin-3-ylamino]butanamide is sourced from PubChem (CID 3178730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).