4-cyclopropyl-9-[(2,3,6-trifluoro-4-quinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C27H26F3N3O2 — CID 72706944

IUPAC4-cyclopropyl-9-[(2,3,6-trifluoro-4-quinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1COC2(CCN(Cc3c(F)cc(-c4ccc5cccnc5c4)c(F)c3F)CC2)CN1C1CC1
InChIInChI=1S/C27H26F3N3O2/c28-22-13-20(18-4-3-17-2-1-9-31-23(17)12-18)25(29)26(30)21(22)14-32-10-7-27(8-11-32)16-33(19-5-6-19)24(34)15-35-27/h1-4,9,12-13,19H,5-8,10-11,14-16H2
InChIKeyYYTUNPHFHGOYKQ-UHFFFAOYSA-N
MW481.52 g/mol
LogP4.67
Rot. Bonds4

About 4-cyclopropyl-9-[(2,3,6-trifluoro-4-quinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

4-cyclopropyl-9-[(2,3,6-trifluoro-4-quinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72706944) has the molecular formula C27H26F3N3O2 and a molecular weight of 481.52 g/mol. Its IUPAC name is 4-cyclopropyl-9-[(2,3,6-trifluoro-4-quinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name4-cyclopropyl-9-[(2,3,6-trifluoro-4-quinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID72706944
Molecular FormulaC27H26F3N3O2
Molecular Weight481.52 g/mol
Exact Mass481.20
IUPAC Name4-cyclopropyl-9-[(2,3,6-trifluoro-4-quinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1COC2(CCN(Cc3c(F)cc(-c4ccc5cccnc5c4)c(F)c3F)CC2)CN1C1CC1
InChIInChI=1S/C27H26F3N3O2/c28-22-13-20(18-4-3-17-2-1-9-31-23(17)12-18)25(29)26(30)21(22)14-32-10-7-27(8-11-32)16-33(19-5-6-19)24(34)15-35-27/h1-4,9,12-13,19H,5-8,10-11,14-16H2
InChIKeyYYTUNPHFHGOYKQ-UHFFFAOYSA-N
XLogP4.67
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

Fas-IN-1
CID 69085357
1-[4-[[6-Fluoro-2-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]methyl]piperazin-1-yl]propan-1-one
CID 155555977
(E)-1-morpholin-4-yl-3-(3-quinolin-7-yl-4-pyridinyl)prop-2-en-1-one
CID 164626323
N-[2-(4-fluorophenyl)-1-[1-(quinolin-7-ylmethyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
CID 56854929
(2R)-4-[(2-fluorophenyl)methyl]-N-(2-methylpropyl)-N-(quinolin-6-ylmethyl)morpholine-2-carboxamide
CID 16755477
(2R)-4-[(2,4-difluorophenyl)methyl]-N-(2-methylpropyl)-N-(quinolin-6-ylmethyl)morpholine-2-carboxamide
CID 16755478
4-[3-[3-(3-Fluorophenyl)quinolin-7-yl]propyl]morpholine
CID 19063717
4-[3-[3-(3-Fluorophenyl)quinolin-7-yl]prop-2-ynyl]morpholine
CID 19063736
1-(5-Fluoro-3,3-dimethyl-1-quinolin-3-yl-1,4-dihydroisoquinolin-2-yl)-2-methoxyethanone
CID 23160794
N-(3-((7-fluoro-2-(5-fluoro-3-pyridinyl)-3-methyl-4-quinolinyl)amino)-5-(4-morpholinyl)phenyl)acetamide
CID 59631543
[3-[8-[3,5-Difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]-1-methyl-2,3-dihydropyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 68178042
9-[4-(3-Fluoroquinolin-7-yl)phenyl]sulfonyl-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 69082525

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-9-[(2,3,6-trifluoro-4-quinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 4-cyclopropyl-9-[(2,3,6-trifluoro-4-quinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 72706944) is 4-cyclopropyl-9-[(2,3,6-trifluoro-4-quinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 4-cyclopropyl-9-[(2,3,6-trifluoro-4-quinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 4-cyclopropyl-9-[(2,3,6-trifluoro-4-quinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is O=C1COC2(CCN(Cc3c(F)cc(-c4ccc5cccnc5c4)c(F)c3F)CC2)CN1C1CC1.
What is the InChIKey of 4-cyclopropyl-9-[(2,3,6-trifluoro-4-quinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is YYTUNPHFHGOYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O2/c28-22-13-20(18-4-3-17-2-1-9-31-23(17)12-18)25(29)26(30)21(22)14-32-10-7-27(8-11-32)16-33(19-5-6-19)24(34)15-35-27/h1-4,9,12-13,19H,5-8,10-11,14-16H2.
What are the key properties of 4-cyclopropyl-9-[(2,3,6-trifluoro-4-quinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
4-cyclopropyl-9-[(2,3,6-trifluoro-4-quinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 481.52 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-9-[(2,3,6-trifluoro-4-quinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72706944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).