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

C28H32FN5O3 — CID 163217896

IUPAC(5R)-5-ethyl-10-fluoro-2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one
SMILESCC[C@@H]1COc2c(-c3ccc(OCCCN4CCCCC4)nc3)c(F)cc3ncc4c(c23)n1c(=O)n4C
InChIInChI=1S/C28H32FN5O3/c1-3-19-17-37-27-24(18-8-9-23(31-15-18)36-13-7-12-33-10-5-4-6-11-33)20(29)14-21-25(27)26-22(16-30-21)32(2)28(35)34(19)26/h8-9,14-16,19H,3-7,10-13,17H2,1-2H3/t19-/m1/s1
InChIKeyQIUHOMNRLMPPFS-LJQANCHMSA-N
MW505.59 g/mol
LogP4.69
Rot. Bonds7

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

(5R)-5-ethyl-10-fluoro-2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one (PubChem CID 163217896) has the molecular formula C28H32FN5O3 and a molecular weight of 505.59 g/mol. Its IUPAC name is (5R)-5-ethyl-10-fluoro-2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one.

Molecular Properties

Compound Name(5R)-5-ethyl-10-fluoro-2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one
PubChem CID163217896
Molecular FormulaC28H32FN5O3
Molecular Weight505.59 g/mol
Exact Mass505.25
IUPAC Name(5R)-5-ethyl-10-fluoro-2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one
SMILESCC[C@@H]1COc2c(-c3ccc(OCCCN4CCCCC4)nc3)c(F)cc3ncc4c(c23)n1c(=O)n4C
InChIInChI=1S/C28H32FN5O3/c1-3-19-17-37-27-24(18-8-9-23(31-15-18)36-13-7-12-33-10-5-4-6-11-33)20(29)14-21-25(27)26-22(16-30-21)32(2)28(35)34(19)26/h8-9,14-16,19H,3-7,10-13,17H2,1-2H3/t19-/m1/s1
InChIKeyQIUHOMNRLMPPFS-LJQANCHMSA-N
XLogP4.69
TPSA74.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.59
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-ethyl-10-fluoro-2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one?
The IUPAC name of (5R)-5-ethyl-10-fluoro-2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one (CID 163217896) is (5R)-5-ethyl-10-fluoro-2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one.
What is the SMILES notation for (5R)-5-ethyl-10-fluoro-2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one?
The canonical SMILES for (5R)-5-ethyl-10-fluoro-2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one is CC[C@@H]1COc2c(-c3ccc(OCCCN4CCCCC4)nc3)c(F)cc3ncc4c(c23)n1c(=O)n4C.
What is the InChIKey of (5R)-5-ethyl-10-fluoro-2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one?
The InChIKey is QIUHOMNRLMPPFS-LJQANCHMSA-N. The full InChI is InChI=1S/C28H32FN5O3/c1-3-19-17-37-27-24(18-8-9-23(31-15-18)36-13-7-12-33-10-5-4-6-11-33)20(29)14-21-25(27)26-22(16-30-21)32(2)28(35)34(19)26/h8-9,14-16,19H,3-7,10-13,17H2,1-2H3/t19-/m1/s1.
What are the key properties of (5R)-5-ethyl-10-fluoro-2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one?
(5R)-5-ethyl-10-fluoro-2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one has a molecular weight of 505.59 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-ethyl-10-fluoro-2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one is sourced from PubChem (CID 163217896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).