6-[(dimethylamino)methyl]-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

C29H35FN6O3 — CID 170104960

IUPAC6-[(dimethylamino)methyl]-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
SMILESCN(C)CC1Cn2c(=O)n(C)c3cnc4cc(F)c(-c5ccc(OCCCN6CCCCC6)nc5)c(c4c32)O1
InChIInChI=1S/C29H35FN6O3/c1-33(2)17-20-18-36-27-23(34(3)29(36)37)16-31-22-14-21(30)25(28(39-20)26(22)27)19-8-9-24(32-15-19)38-13-7-12-35-10-5-4-6-11-35/h8-9,14-16,20H,4-7,10-13,17-18H2,1-3H3
InChIKeyFLSUQFOXVUYSJU-UHFFFAOYSA-N
MW534.64 g/mol
LogP3.67
Rot. Bonds8

About 6-[(dimethylamino)methyl]-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

6-[(dimethylamino)methyl]-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 170104960) has the molecular formula C29H35FN6O3 and a molecular weight of 534.64 g/mol. Its IUPAC name is 6-[(dimethylamino)methyl]-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 Name6-[(dimethylamino)methyl]-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 CID170104960
Molecular FormulaC29H35FN6O3
Molecular Weight534.64 g/mol
Exact Mass534.28
IUPAC Name6-[(dimethylamino)methyl]-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
SMILESCN(C)CC1Cn2c(=O)n(C)c3cnc4cc(F)c(-c5ccc(OCCCN6CCCCC6)nc5)c(c4c32)O1
InChIInChI=1S/C29H35FN6O3/c1-33(2)17-20-18-36-27-23(34(3)29(36)37)16-31-22-14-21(30)25(28(39-20)26(22)27)19-8-9-24(32-15-19)38-13-7-12-35-10-5-4-6-11-35/h8-9,14-16,20H,4-7,10-13,17-18H2,1-3H3
InChIKeyFLSUQFOXVUYSJU-UHFFFAOYSA-N
XLogP3.67
TPSA77.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.64
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-[(dimethylamino)methyl]-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 6-[(dimethylamino)methyl]-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 6-[(dimethylamino)methyl]-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 170104960) is 6-[(dimethylamino)methyl]-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 6-[(dimethylamino)methyl]-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 6-[(dimethylamino)methyl]-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 CN(C)CC1Cn2c(=O)n(C)c3cnc4cc(F)c(-c5ccc(OCCCN6CCCCC6)nc5)c(c4c32)O1.
What is the InChIKey of 6-[(dimethylamino)methyl]-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 FLSUQFOXVUYSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN6O3/c1-33(2)17-20-18-36-27-23(34(3)29(36)37)16-31-22-14-21(30)25(28(39-20)26(22)27)19-8-9-24(32-15-19)38-13-7-12-35-10-5-4-6-11-35/h8-9,14-16,20H,4-7,10-13,17-18H2,1-3H3.
What are the key properties of 6-[(dimethylamino)methyl]-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?
6-[(dimethylamino)methyl]-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 534.64 g/mol, XLogP of 3.67, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(dimethylamino)methyl]-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 170104960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).