10-fluoro-2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclopropane]-3-one

C28H30FN5O3 — CID 163217838

IUPAC10-fluoro-2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclopropane]-3-one
SMILESCn1c(=O)n2c3c4c(c(-c5ccc(OCCCN6CCCCC6)nc5)c(F)cc4ncc31)OCC21CC1
InChIInChI=1S/C28H30FN5O3/c1-32-21-16-30-20-14-19(29)23(26-24(20)25(21)34(27(32)35)28(8-9-28)17-37-26)18-6-7-22(31-15-18)36-13-5-12-33-10-3-2-4-11-33/h6-7,14-16H,2-5,8-13,17H2,1H3
InChIKeyLJFCOWDDQWMXBM-UHFFFAOYSA-N
MW503.58 g/mol
LogP4.23
Rot. Bonds6

About 10-fluoro-2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclopropane]-3-one

10-fluoro-2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclopropane]-3-one (PubChem CID 163217838) has the molecular formula C28H30FN5O3 and a molecular weight of 503.58 g/mol. Its IUPAC name is 10-fluoro-2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclopropane]-3-one.

Molecular Properties

Compound Name10-fluoro-2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclopropane]-3-one
PubChem CID163217838
Molecular FormulaC28H30FN5O3
Molecular Weight503.58 g/mol
Exact Mass503.23
IUPAC Name10-fluoro-2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclopropane]-3-one
SMILESCn1c(=O)n2c3c4c(c(-c5ccc(OCCCN6CCCCC6)nc5)c(F)cc4ncc31)OCC21CC1
InChIInChI=1S/C28H30FN5O3/c1-32-21-16-30-20-14-19(29)23(26-24(20)25(21)34(27(32)35)28(8-9-28)17-37-26)18-6-7-22(31-15-18)36-13-5-12-33-10-3-2-4-11-33/h6-7,14-16H,2-5,8-13,17H2,1H3
InChIKeyLJFCOWDDQWMXBM-UHFFFAOYSA-N
XLogP4.23
TPSA74.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 10-fluoro-2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclopropane]-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-fluoro-2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclopropane]-3-one?
The IUPAC name of 10-fluoro-2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclopropane]-3-one (CID 163217838) is 10-fluoro-2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclopropane]-3-one.
What is the SMILES notation for 10-fluoro-2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclopropane]-3-one?
The canonical SMILES for 10-fluoro-2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclopropane]-3-one is Cn1c(=O)n2c3c4c(c(-c5ccc(OCCCN6CCCCC6)nc5)c(F)cc4ncc31)OCC21CC1.
What is the InChIKey of 10-fluoro-2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclopropane]-3-one?
The InChIKey is LJFCOWDDQWMXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O3/c1-32-21-16-30-20-14-19(29)23(26-24(20)25(21)34(27(32)35)28(8-9-28)17-37-26)18-6-7-22(31-15-18)36-13-5-12-33-10-3-2-4-11-33/h6-7,14-16H,2-5,8-13,17H2,1H3.
What are the key properties of 10-fluoro-2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclopropane]-3-one?
10-fluoro-2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclopropane]-3-one has a molecular weight of 503.58 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-fluoro-2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclopropane]-3-one is sourced from PubChem (CID 163217838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).