9-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-10-fluoro-6-(4-fluorophenyl)-2-methyl-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one

C29H27F2N5O3 — CID 163217827

IUPAC9-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-10-fluoro-6-(4-fluorophenyl)-2-methyl-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)CCCOc1ccc(-c2c(F)cc3ncc4c5c3c2OC(c2ccc(F)cc2)Cn5c(=O)n4C)cn1
InChIInChI=1S/C29H27F2N5O3/c1-34(2)11-4-12-38-24-10-7-18(14-33-24)25-20(31)13-21-26-27-22(15-32-21)35(3)29(37)36(27)16-23(39-28(25)26)17-5-8-19(30)9-6-17/h5-10,13-15,23H,4,11-12,16H2,1-3H3
InChIKeyQGZGBCMUWZUBEO-UHFFFAOYSA-N
MW531.56 g/mol
LogP4.69
Rot. Bonds7

About 9-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-10-fluoro-6-(4-fluorophenyl)-2-methyl-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one

9-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-10-fluoro-6-(4-fluorophenyl)-2-methyl-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 163217827) has the molecular formula C29H27F2N5O3 and a molecular weight of 531.56 g/mol. Its IUPAC name is 9-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-10-fluoro-6-(4-fluorophenyl)-2-methyl-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 Name9-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-10-fluoro-6-(4-fluorophenyl)-2-methyl-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 CID163217827
Molecular FormulaC29H27F2N5O3
Molecular Weight531.56 g/mol
Exact Mass531.21
IUPAC Name9-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-10-fluoro-6-(4-fluorophenyl)-2-methyl-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)CCCOc1ccc(-c2c(F)cc3ncc4c5c3c2OC(c2ccc(F)cc2)Cn5c(=O)n4C)cn1
InChIInChI=1S/C29H27F2N5O3/c1-34(2)11-4-12-38-24-10-7-18(14-33-24)25-20(31)13-21-26-27-22(15-32-21)35(3)29(37)36(27)16-23(39-28(25)26)17-5-8-19(30)9-6-17/h5-10,13-15,23H,4,11-12,16H2,1-3H3
InChIKeyQGZGBCMUWZUBEO-UHFFFAOYSA-N
XLogP4.69
TPSA74.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.56
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 9-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-10-fluoro-6-(4-fluorophenyl)-2-methyl-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 9-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-10-fluoro-6-(4-fluorophenyl)-2-methyl-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 9-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-10-fluoro-6-(4-fluorophenyl)-2-methyl-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 163217827) is 9-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-10-fluoro-6-(4-fluorophenyl)-2-methyl-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 9-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-10-fluoro-6-(4-fluorophenyl)-2-methyl-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 9-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-10-fluoro-6-(4-fluorophenyl)-2-methyl-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)CCCOc1ccc(-c2c(F)cc3ncc4c5c3c2OC(c2ccc(F)cc2)Cn5c(=O)n4C)cn1.
What is the InChIKey of 9-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-10-fluoro-6-(4-fluorophenyl)-2-methyl-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 QGZGBCMUWZUBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N5O3/c1-34(2)11-4-12-38-24-10-7-18(14-33-24)25-20(31)13-21-26-27-22(15-32-21)35(3)29(37)36(27)16-23(39-28(25)26)17-5-8-19(30)9-6-17/h5-10,13-15,23H,4,11-12,16H2,1-3H3.
What are the key properties of 9-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-10-fluoro-6-(4-fluorophenyl)-2-methyl-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one?
9-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-10-fluoro-6-(4-fluorophenyl)-2-methyl-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 531.56 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 9-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-10-fluoro-6-(4-fluorophenyl)-2-methyl-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 163217827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).