N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-2-[[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]quinoline-6-carboxamide

C33H32FN5O4 — CID 122585454

IUPACN-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-2-[[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]quinoline-6-carboxamide
SMILESCCN1C[C@@H]2C[C@H]1CN2Cc1ccc2cc(C(=O)Nc3cc(NC(=O)c4ccc5c(c4)OCCO5)ccc3F)ccc2n1
InChIInChI=1S/C33H32FN5O4/c1-2-38-18-26-16-25(38)19-39(26)17-24-6-3-20-13-21(4-9-28(20)35-24)33(41)37-29-15-23(7-8-27(29)34)36-32(40)22-5-10-30-31(14-22)43-12-11-42-30/h3-10,13-15,25-26H,2,11-12,16-19H2,1H3,(H,36,40)(H,37,41)/t25-,26-/m0/s1
InChIKeyPMOUFZSYHIDXNY-UIOOFZCWSA-N
MW581.65 g/mol
LogP4.93
Rot. Bonds7

About N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-2-[[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]quinoline-6-carboxamide

N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-2-[[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]quinoline-6-carboxamide (PubChem CID 122585454) has the molecular formula C33H32FN5O4 and a molecular weight of 581.65 g/mol. Its IUPAC name is N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-2-[[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]quinoline-6-carboxamide.

Molecular Properties

Compound NameN-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-2-[[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]quinoline-6-carboxamide
PubChem CID122585454
Molecular FormulaC33H32FN5O4
Molecular Weight581.65 g/mol
Exact Mass581.24
IUPAC NameN-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-2-[[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]quinoline-6-carboxamide
SMILESCCN1C[C@@H]2C[C@H]1CN2Cc1ccc2cc(C(=O)Nc3cc(NC(=O)c4ccc5c(c4)OCCO5)ccc3F)ccc2n1
InChIInChI=1S/C33H32FN5O4/c1-2-38-18-26-16-25(38)19-39(26)17-24-6-3-20-13-21(4-9-28(20)35-24)33(41)37-29-15-23(7-8-27(29)34)36-32(40)22-5-10-30-31(14-22)43-12-11-42-30/h3-10,13-15,25-26H,2,11-12,16-19H2,1H3,(H,36,40)(H,37,41)/t25-,26-/m0/s1
InChIKeyPMOUFZSYHIDXNY-UIOOFZCWSA-N
XLogP4.93
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.65
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-2-[[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]quinoline-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-2-[[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]quinoline-6-carboxamide?
The IUPAC name of N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-2-[[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]quinoline-6-carboxamide (CID 122585454) is N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-2-[[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]quinoline-6-carboxamide.
What is the SMILES notation for N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-2-[[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]quinoline-6-carboxamide?
The canonical SMILES for N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-2-[[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]quinoline-6-carboxamide is CCN1C[C@@H]2C[C@H]1CN2Cc1ccc2cc(C(=O)Nc3cc(NC(=O)c4ccc5c(c4)OCCO5)ccc3F)ccc2n1.
What is the InChIKey of N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-2-[[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]quinoline-6-carboxamide?
The InChIKey is PMOUFZSYHIDXNY-UIOOFZCWSA-N. The full InChI is InChI=1S/C33H32FN5O4/c1-2-38-18-26-16-25(38)19-39(26)17-24-6-3-20-13-21(4-9-28(20)35-24)33(41)37-29-15-23(7-8-27(29)34)36-32(40)22-5-10-30-31(14-22)43-12-11-42-30/h3-10,13-15,25-26H,2,11-12,16-19H2,1H3,(H,36,40)(H,37,41)/t25-,26-/m0/s1.
What are the key properties of N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-2-[[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]quinoline-6-carboxamide?
N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-2-[[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]quinoline-6-carboxamide has a molecular weight of 581.65 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-2-[[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]quinoline-6-carboxamide is sourced from PubChem (CID 122585454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).