12-(difluoromethyl)-13-[[5-fluoro-2-[[1-(methylaminomethyl)cyclopropyl]methoxy]phenyl]methyl]-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carbaldehyde

C23H24F3N5O3 — CID 156749270

IUPAC12-(difluoromethyl)-13-[[5-fluoro-2-[[1-(methylaminomethyl)cyclopropyl]methoxy]phenyl]methyl]-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carbaldehyde
SMILESCNCC1(COc2ccc(F)cc2CN2c3nc4c(C=O)cnn4cc3OCC2C(F)F)CC1
InChIInChI=1S/C23H24F3N5O3/c1-27-12-23(4-5-23)13-34-18-3-2-16(24)6-14(18)8-30-17(20(25)26)11-33-19-9-31-21(29-22(19)30)15(10-32)7-28-31/h2-3,6-7,9-10,17,20,27H,4-5,8,11-13H2,1H3
InChIKeyRYUXVZGYAVEYHZ-UHFFFAOYSA-N
MW475.47 g/mol
LogP3.09
Rot. Bonds9

About 12-(difluoromethyl)-13-[[5-fluoro-2-[[1-(methylaminomethyl)cyclopropyl]methoxy]phenyl]methyl]-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carbaldehyde

12-(difluoromethyl)-13-[[5-fluoro-2-[[1-(methylaminomethyl)cyclopropyl]methoxy]phenyl]methyl]-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carbaldehyde (PubChem CID 156749270) has the molecular formula C23H24F3N5O3 and a molecular weight of 475.47 g/mol. Its IUPAC name is 12-(difluoromethyl)-13-[[5-fluoro-2-[[1-(methylaminomethyl)cyclopropyl]methoxy]phenyl]methyl]-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carbaldehyde.

Molecular Properties

Compound Name12-(difluoromethyl)-13-[[5-fluoro-2-[[1-(methylaminomethyl)cyclopropyl]methoxy]phenyl]methyl]-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carbaldehyde
PubChem CID156749270
Molecular FormulaC23H24F3N5O3
Molecular Weight475.47 g/mol
Exact Mass475.18
IUPAC Name12-(difluoromethyl)-13-[[5-fluoro-2-[[1-(methylaminomethyl)cyclopropyl]methoxy]phenyl]methyl]-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carbaldehyde
SMILESCNCC1(COc2ccc(F)cc2CN2c3nc4c(C=O)cnn4cc3OCC2C(F)F)CC1
InChIInChI=1S/C23H24F3N5O3/c1-27-12-23(4-5-23)13-34-18-3-2-16(24)6-14(18)8-30-17(20(25)26)11-33-19-9-31-21(29-22(19)30)15(10-32)7-28-31/h2-3,6-7,9-10,17,20,27H,4-5,8,11-13H2,1H3
InChIKeyRYUXVZGYAVEYHZ-UHFFFAOYSA-N
XLogP3.09
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 12-(difluoromethyl)-13-[[5-fluoro-2-[[1-(methylaminomethyl)cyclopropyl]methoxy]phenyl]methyl]-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(difluoromethyl)-13-[[5-fluoro-2-[[1-(methylaminomethyl)cyclopropyl]methoxy]phenyl]methyl]-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carbaldehyde?
The IUPAC name of 12-(difluoromethyl)-13-[[5-fluoro-2-[[1-(methylaminomethyl)cyclopropyl]methoxy]phenyl]methyl]-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carbaldehyde (CID 156749270) is 12-(difluoromethyl)-13-[[5-fluoro-2-[[1-(methylaminomethyl)cyclopropyl]methoxy]phenyl]methyl]-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carbaldehyde.
What is the SMILES notation for 12-(difluoromethyl)-13-[[5-fluoro-2-[[1-(methylaminomethyl)cyclopropyl]methoxy]phenyl]methyl]-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carbaldehyde?
The canonical SMILES for 12-(difluoromethyl)-13-[[5-fluoro-2-[[1-(methylaminomethyl)cyclopropyl]methoxy]phenyl]methyl]-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carbaldehyde is CNCC1(COc2ccc(F)cc2CN2c3nc4c(C=O)cnn4cc3OCC2C(F)F)CC1.
What is the InChIKey of 12-(difluoromethyl)-13-[[5-fluoro-2-[[1-(methylaminomethyl)cyclopropyl]methoxy]phenyl]methyl]-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carbaldehyde?
The InChIKey is RYUXVZGYAVEYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O3/c1-27-12-23(4-5-23)13-34-18-3-2-16(24)6-14(18)8-30-17(20(25)26)11-33-19-9-31-21(29-22(19)30)15(10-32)7-28-31/h2-3,6-7,9-10,17,20,27H,4-5,8,11-13H2,1H3.
What are the key properties of 12-(difluoromethyl)-13-[[5-fluoro-2-[[1-(methylaminomethyl)cyclopropyl]methoxy]phenyl]methyl]-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carbaldehyde?
12-(difluoromethyl)-13-[[5-fluoro-2-[[1-(methylaminomethyl)cyclopropyl]methoxy]phenyl]methyl]-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carbaldehyde has a molecular weight of 475.47 g/mol, XLogP of 3.09, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(difluoromethyl)-13-[[5-fluoro-2-[[1-(methylaminomethyl)cyclopropyl]methoxy]phenyl]methyl]-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carbaldehyde is sourced from PubChem (CID 156749270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).