[(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-(4-hydroxyphenyl)methanone

C24H28FNO4 — CID 110154731

IUPAC[(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-(4-hydroxyphenyl)methanone
SMILESCC(C)[C@@H]1C[C@@]2(CO[C@H]1c1ccc(F)cc1)CN(C(=O)c1ccc(O)cc1)CCO2
InChIInChI=1S/C24H28FNO4/c1-16(2)21-13-24(15-29-22(21)17-3-7-19(25)8-4-17)14-26(11-12-30-24)23(28)18-5-9-20(27)10-6-18/h3-10,16,21-22,27H,11-15H2,1-2H3/t21-,22-,24-/m0/s1
InChIKeyMZPPSGOXFCHAIY-FIXSFTCYSA-N
MW413.49 g/mol
LogP4.18
Rot. Bonds3

About [(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-(4-hydroxyphenyl)methanone

[(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-(4-hydroxyphenyl)methanone (PubChem CID 110154731) has the molecular formula C24H28FNO4 and a molecular weight of 413.49 g/mol. Its IUPAC name is [(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-(4-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-(4-hydroxyphenyl)methanone
PubChem CID110154731
Molecular FormulaC24H28FNO4
Molecular Weight413.49 g/mol
Exact Mass413.20
IUPAC Name[(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-(4-hydroxyphenyl)methanone
SMILESCC(C)[C@@H]1C[C@@]2(CO[C@H]1c1ccc(F)cc1)CN(C(=O)c1ccc(O)cc1)CCO2
InChIInChI=1S/C24H28FNO4/c1-16(2)21-13-24(15-29-22(21)17-3-7-19(25)8-4-17)14-26(11-12-30-24)23(28)18-5-9-20(27)10-6-18/h3-10,16,21-22,27H,11-15H2,1-2H3/t21-,22-,24-/m0/s1
InChIKeyMZPPSGOXFCHAIY-FIXSFTCYSA-N
XLogP4.18
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-(4-hydroxyphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-(4-hydroxyphenyl)methanone?
The IUPAC name of [(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-(4-hydroxyphenyl)methanone (CID 110154731) is [(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-(4-hydroxyphenyl)methanone.
What is the SMILES notation for [(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-(4-hydroxyphenyl)methanone?
The canonical SMILES for [(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-(4-hydroxyphenyl)methanone is CC(C)[C@@H]1C[C@@]2(CO[C@H]1c1ccc(F)cc1)CN(C(=O)c1ccc(O)cc1)CCO2.
What is the InChIKey of [(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-(4-hydroxyphenyl)methanone?
The InChIKey is MZPPSGOXFCHAIY-FIXSFTCYSA-N. The full InChI is InChI=1S/C24H28FNO4/c1-16(2)21-13-24(15-29-22(21)17-3-7-19(25)8-4-17)14-26(11-12-30-24)23(28)18-5-9-20(27)10-6-18/h3-10,16,21-22,27H,11-15H2,1-2H3/t21-,22-,24-/m0/s1.
What are the key properties of [(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-(4-hydroxyphenyl)methanone?
[(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-(4-hydroxyphenyl)methanone has a molecular weight of 413.49 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-(4-hydroxyphenyl)methanone is sourced from PubChem (CID 110154731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).