4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(1H-benzimidazol-2-yl)-7-fluoro-1H-quinolin-2-one;4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(1H-benzimidazol-2-yl)-7-morpholin-4-yl-1H-quinolin-2-one;morpholine

C54H61FN12O4 — CID 159965610

IUPAC4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(1H-benzimidazol-2-yl)-7-fluoro-1H-quinolin-2-one;4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(1H-benzimidazol-2-yl)-7-morpholin-4-yl-1H-quinolin-2-one;morpholine
SMILESC1COCCN1.O=c1[nH]c2cc(F)ccc2c(NC2CN3CCC2CC3)c1-c1nc2ccccc2[nH]1.O=c1[nH]c2cc(N3CCOCC3)ccc2c(NC2CN3CCC2CC3)c1-c1nc2ccccc2[nH]1
InChIInChI=1S/C27H30N6O2.C23H22FN5O.C4H9NO/c34-27-24(26-29-20-3-1-2-4-21(20)30-26)25(28-23-16-32-9-7-17(23)8-10-32)19-6-5-18(15-22(19)31-27)33-11-13-35-14-12-33;24-14-5-6-15-18(11-14)28-23(30)20(22-26-16-3-1-2-4-17(16)27-22)21(15)25-19-12-29-9-7-13(19)8-10-29;1-3-6-4-2-5-1/h1-6,15,17,23H,7-14,16H2,(H,29,30)(H2,28,31,34);1-6,11,13,19H,7-10,12H2,(H,26,27)(H2,25,28,30);5H,1-4H2
InChIKeyODWSRRWPTUJMNX-UHFFFAOYSA-N
MW961.16 g/mol
LogP6.74
Rot. Bonds7

About 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(1H-benzimidazol-2-yl)-7-fluoro-1H-quinolin-2-one;4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(1H-benzimidazol-2-yl)-7-morpholin-4-yl-1H-quinolin-2-one;morpholine

4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(1H-benzimidazol-2-yl)-7-fluoro-1H-quinolin-2-one;4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(1H-benzimidazol-2-yl)-7-morpholin-4-yl-1H-quinolin-2-one;morpholine (PubChem CID 159965610) has the molecular formula C54H61FN12O4 and a molecular weight of 961.16 g/mol. Its IUPAC name is 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(1H-benzimidazol-2-yl)-7-fluoro-1H-quinolin-2-one;4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(1H-benzimidazol-2-yl)-7-morpholin-4-yl-1H-quinolin-2-one;morpholine.

Molecular Properties

Compound Name4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(1H-benzimidazol-2-yl)-7-fluoro-1H-quinolin-2-one;4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(1H-benzimidazol-2-yl)-7-morpholin-4-yl-1H-quinolin-2-one;morpholine
PubChem CID159965610
Molecular FormulaC54H61FN12O4
Molecular Weight961.16 g/mol
Exact Mass960.49
IUPAC Name4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(1H-benzimidazol-2-yl)-7-fluoro-1H-quinolin-2-one;4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(1H-benzimidazol-2-yl)-7-morpholin-4-yl-1H-quinolin-2-one;morpholine
SMILESC1COCCN1.O=c1[nH]c2cc(F)ccc2c(NC2CN3CCC2CC3)c1-c1nc2ccccc2[nH]1.O=c1[nH]c2cc(N3CCOCC3)ccc2c(NC2CN3CCC2CC3)c1-c1nc2ccccc2[nH]1
InChIInChI=1S/C27H30N6O2.C23H22FN5O.C4H9NO/c34-27-24(26-29-20-3-1-2-4-21(20)30-26)25(28-23-16-32-9-7-17(23)8-10-32)19-6-5-18(15-22(19)31-27)33-11-13-35-14-12-33;24-14-5-6-15-18(11-14)28-23(30)20(22-26-16-3-1-2-4-17(16)27-22)21(15)25-19-12-29-9-7-13(19)8-10-29;1-3-6-4-2-5-1/h1-6,15,17,23H,7-14,16H2,(H,29,30)(H2,28,31,34);1-6,11,13,19H,7-10,12H2,(H,26,27)(H2,25,28,30);5H,1-4H2
InChIKeyODWSRRWPTUJMNX-UHFFFAOYSA-N
XLogP6.74
TPSA187.35 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500961.16
LogP ≤ 56.74
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(1H-benzimidazol-2-yl)-7-fluoro-1H-quinolin-2-one;4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(1H-benzimidazol-2-yl)-7-morpholin-4-yl-1H-quinolin-2-one;morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(1H-benzimidazol-2-yl)-7-fluoro-1H-quinolin-2-one;4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(1H-benzimidazol-2-yl)-7-morpholin-4-yl-1H-quinolin-2-one;morpholine?
The IUPAC name of 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(1H-benzimidazol-2-yl)-7-fluoro-1H-quinolin-2-one;4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(1H-benzimidazol-2-yl)-7-morpholin-4-yl-1H-quinolin-2-one;morpholine (CID 159965610) is 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(1H-benzimidazol-2-yl)-7-fluoro-1H-quinolin-2-one;4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(1H-benzimidazol-2-yl)-7-morpholin-4-yl-1H-quinolin-2-one;morpholine.
What is the SMILES notation for 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(1H-benzimidazol-2-yl)-7-fluoro-1H-quinolin-2-one;4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(1H-benzimidazol-2-yl)-7-morpholin-4-yl-1H-quinolin-2-one;morpholine?
The canonical SMILES for 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(1H-benzimidazol-2-yl)-7-fluoro-1H-quinolin-2-one;4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(1H-benzimidazol-2-yl)-7-morpholin-4-yl-1H-quinolin-2-one;morpholine is C1COCCN1.O=c1[nH]c2cc(F)ccc2c(NC2CN3CCC2CC3)c1-c1nc2ccccc2[nH]1.O=c1[nH]c2cc(N3CCOCC3)ccc2c(NC2CN3CCC2CC3)c1-c1nc2ccccc2[nH]1.
What is the InChIKey of 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(1H-benzimidazol-2-yl)-7-fluoro-1H-quinolin-2-one;4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(1H-benzimidazol-2-yl)-7-morpholin-4-yl-1H-quinolin-2-one;morpholine?
The InChIKey is ODWSRRWPTUJMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2.C23H22FN5O.C4H9NO/c34-27-24(26-29-20-3-1-2-4-21(20)30-26)25(28-23-16-32-9-7-17(23)8-10-32)19-6-5-18(15-22(19)31-27)33-11-13-35-14-12-33;24-14-5-6-15-18(11-14)28-23(30)20(22-26-16-3-1-2-4-17(16)27-22)21(15)25-19-12-29-9-7-13(19)8-10-29;1-3-6-4-2-5-1/h1-6,15,17,23H,7-14,16H2,(H,29,30)(H2,28,31,34);1-6,11,13,19H,7-10,12H2,(H,26,27)(H2,25,28,30);5H,1-4H2.
What are the key properties of 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(1H-benzimidazol-2-yl)-7-fluoro-1H-quinolin-2-one;4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(1H-benzimidazol-2-yl)-7-morpholin-4-yl-1H-quinolin-2-one;morpholine?
4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(1H-benzimidazol-2-yl)-7-fluoro-1H-quinolin-2-one;4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(1H-benzimidazol-2-yl)-7-morpholin-4-yl-1H-quinolin-2-one;morpholine has a molecular weight of 961.16 g/mol, XLogP of 6.74, 7 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(1H-benzimidazol-2-yl)-7-fluoro-1H-quinolin-2-one;4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(1H-benzimidazol-2-yl)-7-morpholin-4-yl-1H-quinolin-2-one;morpholine is sourced from PubChem (CID 159965610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).