1-[(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-2-(2-methylimidazo[1,2-a]pyridin-3-yl)ethanone

C27H32FN3O3 — CID 110154911

IUPAC1-[(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-2-(2-methylimidazo[1,2-a]pyridin-3-yl)ethanone
SMILESCc1nc2ccccn2c1CC(=O)N1CCO[C@]2(CO[C@@H](c3ccc(F)cc3)[C@H](C(C)C)C2)C1
InChIInChI=1S/C27H32FN3O3/c1-18(2)22-15-27(17-33-26(22)20-7-9-21(28)10-8-20)16-30(12-13-34-27)25(32)14-23-19(3)29-24-6-4-5-11-31(23)24/h4-11,18,22,26H,12-17H2,1-3H3/t22-,26-,27-/m0/s1
InChIKeyXPBGFEOGBDYXPM-CAVYSCNFSA-N
MW465.57 g/mol
LogP4.36
Rot. Bonds4

About 1-[(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-2-(2-methylimidazo[1,2-a]pyridin-3-yl)ethanone

1-[(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-2-(2-methylimidazo[1,2-a]pyridin-3-yl)ethanone (PubChem CID 110154911) has the molecular formula C27H32FN3O3 and a molecular weight of 465.57 g/mol. Its IUPAC name is 1-[(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-2-(2-methylimidazo[1,2-a]pyridin-3-yl)ethanone.

Molecular Properties

Compound Name1-[(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-2-(2-methylimidazo[1,2-a]pyridin-3-yl)ethanone
PubChem CID110154911
Molecular FormulaC27H32FN3O3
Molecular Weight465.57 g/mol
Exact Mass465.24
IUPAC Name1-[(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-2-(2-methylimidazo[1,2-a]pyridin-3-yl)ethanone
SMILESCc1nc2ccccn2c1CC(=O)N1CCO[C@]2(CO[C@@H](c3ccc(F)cc3)[C@H](C(C)C)C2)C1
InChIInChI=1S/C27H32FN3O3/c1-18(2)22-15-27(17-33-26(22)20-7-9-21(28)10-8-20)16-30(12-13-34-27)25(32)14-23-19(3)29-24-6-4-5-11-31(23)24/h4-11,18,22,26H,12-17H2,1-3H3/t22-,26-,27-/m0/s1
InChIKeyXPBGFEOGBDYXPM-CAVYSCNFSA-N
XLogP4.36
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-2-(2-methylimidazo[1,2-a]pyridin-3-yl)ethanone?
The IUPAC name of 1-[(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-2-(2-methylimidazo[1,2-a]pyridin-3-yl)ethanone (CID 110154911) is 1-[(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-2-(2-methylimidazo[1,2-a]pyridin-3-yl)ethanone.
What is the SMILES notation for 1-[(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-2-(2-methylimidazo[1,2-a]pyridin-3-yl)ethanone?
The canonical SMILES for 1-[(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-2-(2-methylimidazo[1,2-a]pyridin-3-yl)ethanone is Cc1nc2ccccn2c1CC(=O)N1CCO[C@]2(CO[C@@H](c3ccc(F)cc3)[C@H](C(C)C)C2)C1.
What is the InChIKey of 1-[(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-2-(2-methylimidazo[1,2-a]pyridin-3-yl)ethanone?
The InChIKey is XPBGFEOGBDYXPM-CAVYSCNFSA-N. The full InChI is InChI=1S/C27H32FN3O3/c1-18(2)22-15-27(17-33-26(22)20-7-9-21(28)10-8-20)16-30(12-13-34-27)25(32)14-23-19(3)29-24-6-4-5-11-31(23)24/h4-11,18,22,26H,12-17H2,1-3H3/t22-,26-,27-/m0/s1.
What are the key properties of 1-[(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-2-(2-methylimidazo[1,2-a]pyridin-3-yl)ethanone?
1-[(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-2-(2-methylimidazo[1,2-a]pyridin-3-yl)ethanone has a molecular weight of 465.57 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-2-(2-methylimidazo[1,2-a]pyridin-3-yl)ethanone is sourced from PubChem (CID 110154911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).