9-[(3-fluoro-5-quinolin-7-yl-2-pyridinyl)methyl]-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C26H29FN4O2 — CID 72720794

IUPAC9-[(3-fluoro-5-quinolin-7-yl-2-pyridinyl)methyl]-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCC(C)N1CC2(CCN(Cc3ncc(-c4ccc5cccnc5c4)cc3F)CC2)OCC1=O
InChIInChI=1S/C26H29FN4O2/c1-18(2)31-17-26(33-16-25(31)32)7-10-30(11-8-26)15-24-22(27)12-21(14-29-24)20-6-5-19-4-3-9-28-23(19)13-20/h3-6,9,12-14,18H,7-8,10-11,15-17H2,1-2H3
InChIKeyPSPAHRDCRLGPLQ-UHFFFAOYSA-N
MW448.54 g/mol
LogP4.04
Rot. Bonds4

About 9-[(3-fluoro-5-quinolin-7-yl-2-pyridinyl)methyl]-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

9-[(3-fluoro-5-quinolin-7-yl-2-pyridinyl)methyl]-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72720794) has the molecular formula C26H29FN4O2 and a molecular weight of 448.54 g/mol. Its IUPAC name is 9-[(3-fluoro-5-quinolin-7-yl-2-pyridinyl)methyl]-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[(3-fluoro-5-quinolin-7-yl-2-pyridinyl)methyl]-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID72720794
Molecular FormulaC26H29FN4O2
Molecular Weight448.54 g/mol
Exact Mass448.23
IUPAC Name9-[(3-fluoro-5-quinolin-7-yl-2-pyridinyl)methyl]-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCC(C)N1CC2(CCN(Cc3ncc(-c4ccc5cccnc5c4)cc3F)CC2)OCC1=O
InChIInChI=1S/C26H29FN4O2/c1-18(2)31-17-26(33-16-25(31)32)7-10-30(11-8-26)15-24-22(27)12-21(14-29-24)20-6-5-19-4-3-9-28-23(19)13-20/h3-6,9,12-14,18H,7-8,10-11,15-17H2,1-2H3
InChIKeyPSPAHRDCRLGPLQ-UHFFFAOYSA-N
XLogP4.04
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[(3-fluoro-5-quinolin-7-yl-2-pyridinyl)methyl]-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[(3-fluoro-5-quinolin-7-yl-2-pyridinyl)methyl]-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 72720794) is 9-[(3-fluoro-5-quinolin-7-yl-2-pyridinyl)methyl]-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[(3-fluoro-5-quinolin-7-yl-2-pyridinyl)methyl]-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[(3-fluoro-5-quinolin-7-yl-2-pyridinyl)methyl]-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is CC(C)N1CC2(CCN(Cc3ncc(-c4ccc5cccnc5c4)cc3F)CC2)OCC1=O.
What is the InChIKey of 9-[(3-fluoro-5-quinolin-7-yl-2-pyridinyl)methyl]-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is PSPAHRDCRLGPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O2/c1-18(2)31-17-26(33-16-25(31)32)7-10-30(11-8-26)15-24-22(27)12-21(14-29-24)20-6-5-19-4-3-9-28-23(19)13-20/h3-6,9,12-14,18H,7-8,10-11,15-17H2,1-2H3.
What are the key properties of 9-[(3-fluoro-5-quinolin-7-yl-2-pyridinyl)methyl]-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
9-[(3-fluoro-5-quinolin-7-yl-2-pyridinyl)methyl]-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 448.54 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3-fluoro-5-quinolin-7-yl-2-pyridinyl)methyl]-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72720794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).