2-[[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one

C28H28FN5OS — CID 67251499

IUPAC2-[[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one
SMILESCc1nc(CN2CCCC3(CCN(c4cnc5ccccc5n4)CC3)C2=O)c(-c2cccc(F)c2)s1
InChIInChI=1S/C28H28FN5OS/c1-19-31-24(26(36-19)20-6-4-7-21(29)16-20)18-34-13-5-10-28(27(34)35)11-14-33(15-12-28)25-17-30-22-8-2-3-9-23(22)32-25/h2-4,6-9,16-17H,5,10-15,18H2,1H3
InChIKeyDPSCLWDDYMNDKJ-UHFFFAOYSA-N
MW501.63 g/mol
LogP5.61
Rot. Bonds4

About 2-[[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one

2-[[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one (PubChem CID 67251499) has the molecular formula C28H28FN5OS and a molecular weight of 501.63 g/mol. Its IUPAC name is 2-[[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name2-[[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one
PubChem CID67251499
Molecular FormulaC28H28FN5OS
Molecular Weight501.63 g/mol
Exact Mass501.20
IUPAC Name2-[[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one
SMILESCc1nc(CN2CCCC3(CCN(c4cnc5ccccc5n4)CC3)C2=O)c(-c2cccc(F)c2)s1
InChIInChI=1S/C28H28FN5OS/c1-19-31-24(26(36-19)20-6-4-7-21(29)16-20)18-34-13-5-10-28(27(34)35)11-14-33(15-12-28)25-17-30-22-8-2-3-9-23(22)32-25/h2-4,6-9,16-17H,5,10-15,18H2,1H3
InChIKeyDPSCLWDDYMNDKJ-UHFFFAOYSA-N
XLogP5.61
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one?
The IUPAC name of 2-[[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one (CID 67251499) is 2-[[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one.
What is the SMILES notation for 2-[[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one?
The canonical SMILES for 2-[[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one is Cc1nc(CN2CCCC3(CCN(c4cnc5ccccc5n4)CC3)C2=O)c(-c2cccc(F)c2)s1.
What is the InChIKey of 2-[[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one?
The InChIKey is DPSCLWDDYMNDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5OS/c1-19-31-24(26(36-19)20-6-4-7-21(29)16-20)18-34-13-5-10-28(27(34)35)11-14-33(15-12-28)25-17-30-22-8-2-3-9-23(22)32-25/h2-4,6-9,16-17H,5,10-15,18H2,1H3.
What are the key properties of 2-[[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one?
2-[[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one has a molecular weight of 501.63 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 67251499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).