4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-1-[2-(2-oxa-7-azaspiro[3.4]octan-7-yl)-2-oxoethyl]spiro[indole-3,4'-piperidine]-2-one

C28H27ClFN5O4 — CID 130301916

IUPAC4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-1-[2-(2-oxa-7-azaspiro[3.4]octan-7-yl)-2-oxoethyl]spiro[indole-3,4'-piperidine]-2-one
SMILESO=C(CN1C(=O)C2(CCN(C(=O)c3ccc4[nH]ncc4c3)CC2)c2c1ccc(F)c2Cl)N1CCC2(COC2)C1
InChIInChI=1S/C28H27ClFN5O4/c29-24-19(30)2-4-21-23(24)28(26(38)35(21)13-22(36)34-8-5-27(14-34)15-39-16-27)6-9-33(10-7-28)25(37)17-1-3-20-18(11-17)12-31-32-20/h1-4,11-12H,5-10,13-16H2,(H,31,32)
InChIKeyYNQKTOPKULTFNG-UHFFFAOYSA-N
MW552.01 g/mol
LogP3.12
Rot. Bonds3

About 4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-1-[2-(2-oxa-7-azaspiro[3.4]octan-7-yl)-2-oxoethyl]spiro[indole-3,4'-piperidine]-2-one

4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-1-[2-(2-oxa-7-azaspiro[3.4]octan-7-yl)-2-oxoethyl]spiro[indole-3,4'-piperidine]-2-one (PubChem CID 130301916) has the molecular formula C28H27ClFN5O4 and a molecular weight of 552.01 g/mol. Its IUPAC name is 4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-1-[2-(2-oxa-7-azaspiro[3.4]octan-7-yl)-2-oxoethyl]spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-1-[2-(2-oxa-7-azaspiro[3.4]octan-7-yl)-2-oxoethyl]spiro[indole-3,4'-piperidine]-2-one
PubChem CID130301916
Molecular FormulaC28H27ClFN5O4
Molecular Weight552.01 g/mol
Exact Mass551.17
IUPAC Name4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-1-[2-(2-oxa-7-azaspiro[3.4]octan-7-yl)-2-oxoethyl]spiro[indole-3,4'-piperidine]-2-one
SMILESO=C(CN1C(=O)C2(CCN(C(=O)c3ccc4[nH]ncc4c3)CC2)c2c1ccc(F)c2Cl)N1CCC2(COC2)C1
InChIInChI=1S/C28H27ClFN5O4/c29-24-19(30)2-4-21-23(24)28(26(38)35(21)13-22(36)34-8-5-27(14-34)15-39-16-27)6-9-33(10-7-28)25(37)17-1-3-20-18(11-17)12-31-32-20/h1-4,11-12H,5-10,13-16H2,(H,31,32)
InChIKeyYNQKTOPKULTFNG-UHFFFAOYSA-N
XLogP3.12
TPSA98.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.01
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-1-[2-(2-oxa-7-azaspiro[3.4]octan-7-yl)-2-oxoethyl]spiro[indole-3,4'-piperidine]-2-one with MolForge

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Related Compounds

US9796741, cmp No. 1
CID 91844719
US10618897, Example 41
CID 130301862
US10618897, Example 60
CID 130301873
US10618897, Example 164
CID 130301883
US10618897, Example 142
CID 130301905
US10618897, Example 99
CID 130301907
US10618897, Example 94
CID 130301917
US10618897, Example 148
CID 130301923
US10618897, Example 141
CID 130301924
US10618897, Example 144
CID 130301934
US10618897, Example 37
CID 130301938
US10618897, Example 33
CID 130301939

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-1-[2-(2-oxa-7-azaspiro[3.4]octan-7-yl)-2-oxoethyl]spiro[indole-3,4'-piperidine]-2-one?
The IUPAC name of 4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-1-[2-(2-oxa-7-azaspiro[3.4]octan-7-yl)-2-oxoethyl]spiro[indole-3,4'-piperidine]-2-one (CID 130301916) is 4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-1-[2-(2-oxa-7-azaspiro[3.4]octan-7-yl)-2-oxoethyl]spiro[indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-1-[2-(2-oxa-7-azaspiro[3.4]octan-7-yl)-2-oxoethyl]spiro[indole-3,4'-piperidine]-2-one?
The canonical SMILES for 4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-1-[2-(2-oxa-7-azaspiro[3.4]octan-7-yl)-2-oxoethyl]spiro[indole-3,4'-piperidine]-2-one is O=C(CN1C(=O)C2(CCN(C(=O)c3ccc4[nH]ncc4c3)CC2)c2c1ccc(F)c2Cl)N1CCC2(COC2)C1.
What is the InChIKey of 4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-1-[2-(2-oxa-7-azaspiro[3.4]octan-7-yl)-2-oxoethyl]spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is YNQKTOPKULTFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN5O4/c29-24-19(30)2-4-21-23(24)28(26(38)35(21)13-22(36)34-8-5-27(14-34)15-39-16-27)6-9-33(10-7-28)25(37)17-1-3-20-18(11-17)12-31-32-20/h1-4,11-12H,5-10,13-16H2,(H,31,32).
What are the key properties of 4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-1-[2-(2-oxa-7-azaspiro[3.4]octan-7-yl)-2-oxoethyl]spiro[indole-3,4'-piperidine]-2-one?
4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-1-[2-(2-oxa-7-azaspiro[3.4]octan-7-yl)-2-oxoethyl]spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 552.01 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-1-[2-(2-oxa-7-azaspiro[3.4]octan-7-yl)-2-oxoethyl]spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 130301916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).