(5S)-10-fluoro-2,5-dimethyl-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

C27H30FN5O3 — CID 163217856

IUPAC(5S)-10-fluoro-2,5-dimethyl-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
SMILESC[C@H]1COc2c(-c3ccc(OCCCN4CCCCC4)nc3)c(F)cc3ncc4c(c23)n1c(=O)n4C
InChIInChI=1S/C27H30FN5O3/c1-17-16-36-26-23(18-7-8-22(30-14-18)35-12-6-11-32-9-4-3-5-10-32)19(28)13-20-24(26)25-21(15-29-20)31(2)27(34)33(17)25/h7-8,13-15,17H,3-6,9-12,16H2,1-2H3/t17-/m0/s1
InChIKeyFRIURAKPHHTPIM-KRWDZBQOSA-N
MW491.57 g/mol
LogP4.30
Rot. Bonds6

About (5S)-10-fluoro-2,5-dimethyl-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

(5S)-10-fluoro-2,5-dimethyl-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 163217856) has the molecular formula C27H30FN5O3 and a molecular weight of 491.57 g/mol. Its IUPAC name is (5S)-10-fluoro-2,5-dimethyl-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(5S)-10-fluoro-2,5-dimethyl-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 CID163217856
Molecular FormulaC27H30FN5O3
Molecular Weight491.57 g/mol
Exact Mass491.23
IUPAC Name(5S)-10-fluoro-2,5-dimethyl-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
SMILESC[C@H]1COc2c(-c3ccc(OCCCN4CCCCC4)nc3)c(F)cc3ncc4c(c23)n1c(=O)n4C
InChIInChI=1S/C27H30FN5O3/c1-17-16-36-26-23(18-7-8-22(30-14-18)35-12-6-11-32-9-4-3-5-10-32)19(28)13-20-24(26)25-21(15-29-20)31(2)27(34)33(17)25/h7-8,13-15,17H,3-6,9-12,16H2,1-2H3/t17-/m0/s1
InChIKeyFRIURAKPHHTPIM-KRWDZBQOSA-N
XLogP4.30
TPSA74.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (5S)-10-fluoro-2,5-dimethyl-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 (5S)-10-fluoro-2,5-dimethyl-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 (5S)-10-fluoro-2,5-dimethyl-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 163217856) is (5S)-10-fluoro-2,5-dimethyl-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 (5S)-10-fluoro-2,5-dimethyl-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 (5S)-10-fluoro-2,5-dimethyl-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 C[C@H]1COc2c(-c3ccc(OCCCN4CCCCC4)nc3)c(F)cc3ncc4c(c23)n1c(=O)n4C.
What is the InChIKey of (5S)-10-fluoro-2,5-dimethyl-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 FRIURAKPHHTPIM-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H30FN5O3/c1-17-16-36-26-23(18-7-8-22(30-14-18)35-12-6-11-32-9-4-3-5-10-32)19(28)13-20-24(26)25-21(15-29-20)31(2)27(34)33(17)25/h7-8,13-15,17H,3-6,9-12,16H2,1-2H3/t17-/m0/s1.
What are the key properties of (5S)-10-fluoro-2,5-dimethyl-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?
(5S)-10-fluoro-2,5-dimethyl-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 491.57 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-10-fluoro-2,5-dimethyl-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 163217856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).