4-(4-fluorophenyl)-9-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C29H38FN3O3 — CID 15979068

IUPAC4-(4-fluorophenyl)-9-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESC[C@H]1CCCN(CCCOc2ccc(N3CCC4(CC3)CN(c3ccc(F)cc3)C(=O)CO4)cc2)C1
InChIInChI=1S/C29H38FN3O3/c1-23-4-2-15-31(20-23)16-3-19-35-27-11-9-25(10-12-27)32-17-13-29(14-18-32)22-33(28(34)21-36-29)26-7-5-24(30)6-8-26/h5-12,23H,2-4,13-22H2,1H3/t23-/m0/s1
InChIKeyXADWKOLZHIAPBY-QHCPKHFHSA-N
MW495.64 g/mol
LogP4.73
Rot. Bonds7

About 4-(4-fluorophenyl)-9-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

4-(4-fluorophenyl)-9-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 15979068) has the molecular formula C29H38FN3O3 and a molecular weight of 495.64 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-9-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-9-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID15979068
Molecular FormulaC29H38FN3O3
Molecular Weight495.64 g/mol
Exact Mass495.29
IUPAC Name4-(4-fluorophenyl)-9-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESC[C@H]1CCCN(CCCOc2ccc(N3CCC4(CC3)CN(c3ccc(F)cc3)C(=O)CO4)cc2)C1
InChIInChI=1S/C29H38FN3O3/c1-23-4-2-15-31(20-23)16-3-19-35-27-11-9-25(10-12-27)32-17-13-29(14-18-32)22-33(28(34)21-36-29)26-7-5-24(30)6-8-26/h5-12,23H,2-4,13-22H2,1H3/t23-/m0/s1
InChIKeyXADWKOLZHIAPBY-QHCPKHFHSA-N
XLogP4.73
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.64
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-9-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 4-(4-fluorophenyl)-9-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 15979068) is 4-(4-fluorophenyl)-9-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 4-(4-fluorophenyl)-9-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 4-(4-fluorophenyl)-9-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is C[C@H]1CCCN(CCCOc2ccc(N3CCC4(CC3)CN(c3ccc(F)cc3)C(=O)CO4)cc2)C1.
What is the InChIKey of 4-(4-fluorophenyl)-9-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is XADWKOLZHIAPBY-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H38FN3O3/c1-23-4-2-15-31(20-23)16-3-19-35-27-11-9-25(10-12-27)32-17-13-29(14-18-32)22-33(28(34)21-36-29)26-7-5-24(30)6-8-26/h5-12,23H,2-4,13-22H2,1H3/t23-/m0/s1.
What are the key properties of 4-(4-fluorophenyl)-9-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
4-(4-fluorophenyl)-9-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 495.64 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-9-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 15979068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).