(3R)-5-fluoro-2'-[3-[(E)-2-(6-morpholin-4-yl-3-pyridinyl)ethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one

C28H32FN5O2 — CID 146676888

IUPAC(3R)-5-fluoro-2'-[3-[(E)-2-(6-morpholin-4-yl-3-pyridinyl)ethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESO=C1Nc2ccc(F)cc2[C@]12CC2C1CCC2C(/C=C/c3ccc(N4CCOCC4)nc3)NNC2C1
InChIInChI=1S/C28H32FN5O2/c29-19-4-7-24-21(14-19)28(27(35)31-24)15-22(28)18-3-5-20-23(32-33-25(20)13-18)6-1-17-2-8-26(30-16-17)34-9-11-36-12-10-34/h1-2,4,6-8,14,16,18,20,22-23,25,32-33H,3,5,9-13,15H2,(H,31,35)/b6-1+/t18?,20?,22?,23?,25?,28-/m0/s1
InChIKeyRZXJXJYLOMKSIA-KQAAZQRLSA-N
MW489.60 g/mol
LogP3.24
Rot. Bonds4

About (3R)-5-fluoro-2'-[3-[(E)-2-(6-morpholin-4-yl-3-pyridinyl)ethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one

(3R)-5-fluoro-2'-[3-[(E)-2-(6-morpholin-4-yl-3-pyridinyl)ethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 146676888) has the molecular formula C28H32FN5O2 and a molecular weight of 489.60 g/mol. Its IUPAC name is (3R)-5-fluoro-2'-[3-[(E)-2-(6-morpholin-4-yl-3-pyridinyl)ethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one.

Molecular Properties

Compound Name(3R)-5-fluoro-2'-[3-[(E)-2-(6-morpholin-4-yl-3-pyridinyl)ethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
PubChem CID146676888
Molecular FormulaC28H32FN5O2
Molecular Weight489.60 g/mol
Exact Mass489.25
IUPAC Name(3R)-5-fluoro-2'-[3-[(E)-2-(6-morpholin-4-yl-3-pyridinyl)ethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESO=C1Nc2ccc(F)cc2[C@]12CC2C1CCC2C(/C=C/c3ccc(N4CCOCC4)nc3)NNC2C1
InChIInChI=1S/C28H32FN5O2/c29-19-4-7-24-21(14-19)28(27(35)31-24)15-22(28)18-3-5-20-23(32-33-25(20)13-18)6-1-17-2-8-26(30-16-17)34-9-11-36-12-10-34/h1-2,4,6-8,14,16,18,20,22-23,25,32-33H,3,5,9-13,15H2,(H,31,35)/b6-1+/t18?,20?,22?,23?,25?,28-/m0/s1
InChIKeyRZXJXJYLOMKSIA-KQAAZQRLSA-N
XLogP3.24
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R)-5-fluoro-2'-[3-[(E)-2-(6-morpholin-4-yl-3-pyridinyl)ethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-fluoro-2'-[3-[(E)-2-(6-morpholin-4-yl-3-pyridinyl)ethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The IUPAC name of (3R)-5-fluoro-2'-[3-[(E)-2-(6-morpholin-4-yl-3-pyridinyl)ethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (CID 146676888) is (3R)-5-fluoro-2'-[3-[(E)-2-(6-morpholin-4-yl-3-pyridinyl)ethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one.
What is the SMILES notation for (3R)-5-fluoro-2'-[3-[(E)-2-(6-morpholin-4-yl-3-pyridinyl)ethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The canonical SMILES for (3R)-5-fluoro-2'-[3-[(E)-2-(6-morpholin-4-yl-3-pyridinyl)ethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is O=C1Nc2ccc(F)cc2[C@]12CC2C1CCC2C(/C=C/c3ccc(N4CCOCC4)nc3)NNC2C1.
What is the InChIKey of (3R)-5-fluoro-2'-[3-[(E)-2-(6-morpholin-4-yl-3-pyridinyl)ethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The InChIKey is RZXJXJYLOMKSIA-KQAAZQRLSA-N. The full InChI is InChI=1S/C28H32FN5O2/c29-19-4-7-24-21(14-19)28(27(35)31-24)15-22(28)18-3-5-20-23(32-33-25(20)13-18)6-1-17-2-8-26(30-16-17)34-9-11-36-12-10-34/h1-2,4,6-8,14,16,18,20,22-23,25,32-33H,3,5,9-13,15H2,(H,31,35)/b6-1+/t18?,20?,22?,23?,25?,28-/m0/s1.
What are the key properties of (3R)-5-fluoro-2'-[3-[(E)-2-(6-morpholin-4-yl-3-pyridinyl)ethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
(3R)-5-fluoro-2'-[3-[(E)-2-(6-morpholin-4-yl-3-pyridinyl)ethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 489.60 g/mol, XLogP of 3.24, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-fluoro-2'-[3-[(E)-2-(6-morpholin-4-yl-3-pyridinyl)ethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 146676888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).