N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(2-fluoropropan-2-yl)quinoline-4-carboxamide

C21H21FN4O2 — CID 170451392

IUPACN-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(2-fluoropropan-2-yl)quinoline-4-carboxamide
SMILESCC(C)(F)c1ccc2nccc(C(=O)NCC(=O)N3[C@H](C#N)C[C@@H]4C[C@@H]43)c2c1
InChIInChI=1S/C21H21FN4O2/c1-21(2,22)13-3-4-17-16(9-13)15(5-6-24-17)20(28)25-11-19(27)26-14(10-23)7-12-8-18(12)26/h3-6,9,12,14,18H,7-8,11H2,1-2H3,(H,25,28)/t12-,14+,18+/m1/s1
InChIKeyRLHVOJDICIPPPM-IAISJRAMSA-N
MW380.42 g/mol
LogP2.68
Rot. Bonds4

About N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(2-fluoropropan-2-yl)quinoline-4-carboxamide

N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(2-fluoropropan-2-yl)quinoline-4-carboxamide (PubChem CID 170451392) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(2-fluoropropan-2-yl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(2-fluoropropan-2-yl)quinoline-4-carboxamide
PubChem CID170451392
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC NameN-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(2-fluoropropan-2-yl)quinoline-4-carboxamide
SMILESCC(C)(F)c1ccc2nccc(C(=O)NCC(=O)N3[C@H](C#N)C[C@@H]4C[C@@H]43)c2c1
InChIInChI=1S/C21H21FN4O2/c1-21(2,22)13-3-4-17-16(9-13)15(5-6-24-17)20(28)25-11-19(27)26-14(10-23)7-12-8-18(12)26/h3-6,9,12,14,18H,7-8,11H2,1-2H3,(H,25,28)/t12-,14+,18+/m1/s1
InChIKeyRLHVOJDICIPPPM-IAISJRAMSA-N
XLogP2.68
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(2-fluoropropan-2-yl)quinoline-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(2-fluoropropan-2-yl)quinoline-4-carboxamide?
The IUPAC name of N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(2-fluoropropan-2-yl)quinoline-4-carboxamide (CID 170451392) is N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(2-fluoropropan-2-yl)quinoline-4-carboxamide.
What is the SMILES notation for N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(2-fluoropropan-2-yl)quinoline-4-carboxamide?
The canonical SMILES for N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(2-fluoropropan-2-yl)quinoline-4-carboxamide is CC(C)(F)c1ccc2nccc(C(=O)NCC(=O)N3[C@H](C#N)C[C@@H]4C[C@@H]43)c2c1.
What is the InChIKey of N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(2-fluoropropan-2-yl)quinoline-4-carboxamide?
The InChIKey is RLHVOJDICIPPPM-IAISJRAMSA-N. The full InChI is InChI=1S/C21H21FN4O2/c1-21(2,22)13-3-4-17-16(9-13)15(5-6-24-17)20(28)25-11-19(27)26-14(10-23)7-12-8-18(12)26/h3-6,9,12,14,18H,7-8,11H2,1-2H3,(H,25,28)/t12-,14+,18+/m1/s1.
What are the key properties of N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(2-fluoropropan-2-yl)quinoline-4-carboxamide?
N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(2-fluoropropan-2-yl)quinoline-4-carboxamide has a molecular weight of 380.42 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(2-fluoropropan-2-yl)quinoline-4-carboxamide is sourced from PubChem (CID 170451392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).