5-[(5-chloro-2-pyridinyl)methyl]-4-(3-fluorophenoxy)-8-(3-hydroxypropyl)-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione

C24H23ClFN5O4 — CID 139478331

IUPAC5-[(5-chloro-2-pyridinyl)methyl]-4-(3-fluorophenoxy)-8-(3-hydroxypropyl)-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione
SMILESO=C1c2c(nc(Oc3cccc(F)c3)n2Cc2ccc(Cl)cn2)N2CCCC2C(=O)N1CCCO
InChIInChI=1S/C24H23ClFN5O4/c25-15-7-8-17(27-13-15)14-31-20-21(28-24(31)35-18-5-1-4-16(26)12-18)29-9-2-6-19(29)22(33)30(23(20)34)10-3-11-32/h1,4-5,7-8,12-13,19,32H,2-3,6,9-11,14H2
InChIKeyRGOJVYMHFHBJQT-UHFFFAOYSA-N
MW499.93 g/mol
LogP3.24
Rot. Bonds7

About 5-[(5-chloro-2-pyridinyl)methyl]-4-(3-fluorophenoxy)-8-(3-hydroxypropyl)-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione

5-[(5-chloro-2-pyridinyl)methyl]-4-(3-fluorophenoxy)-8-(3-hydroxypropyl)-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione (PubChem CID 139478331) has the molecular formula C24H23ClFN5O4 and a molecular weight of 499.93 g/mol. Its IUPAC name is 5-[(5-chloro-2-pyridinyl)methyl]-4-(3-fluorophenoxy)-8-(3-hydroxypropyl)-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione.

Molecular Properties

Compound Name5-[(5-chloro-2-pyridinyl)methyl]-4-(3-fluorophenoxy)-8-(3-hydroxypropyl)-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione
PubChem CID139478331
Molecular FormulaC24H23ClFN5O4
Molecular Weight499.93 g/mol
Exact Mass499.14
IUPAC Name5-[(5-chloro-2-pyridinyl)methyl]-4-(3-fluorophenoxy)-8-(3-hydroxypropyl)-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione
SMILESO=C1c2c(nc(Oc3cccc(F)c3)n2Cc2ccc(Cl)cn2)N2CCCC2C(=O)N1CCCO
InChIInChI=1S/C24H23ClFN5O4/c25-15-7-8-17(27-13-15)14-31-20-21(28-24(31)35-18-5-1-4-16(26)12-18)29-9-2-6-19(29)22(33)30(23(20)34)10-3-11-32/h1,4-5,7-8,12-13,19,32H,2-3,6,9-11,14H2
InChIKeyRGOJVYMHFHBJQT-UHFFFAOYSA-N
XLogP3.24
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.93
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-2-pyridinyl)methyl]-4-(3-fluorophenoxy)-8-(3-hydroxypropyl)-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione?
The IUPAC name of 5-[(5-chloro-2-pyridinyl)methyl]-4-(3-fluorophenoxy)-8-(3-hydroxypropyl)-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione (CID 139478331) is 5-[(5-chloro-2-pyridinyl)methyl]-4-(3-fluorophenoxy)-8-(3-hydroxypropyl)-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione.
What is the SMILES notation for 5-[(5-chloro-2-pyridinyl)methyl]-4-(3-fluorophenoxy)-8-(3-hydroxypropyl)-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione?
The canonical SMILES for 5-[(5-chloro-2-pyridinyl)methyl]-4-(3-fluorophenoxy)-8-(3-hydroxypropyl)-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione is O=C1c2c(nc(Oc3cccc(F)c3)n2Cc2ccc(Cl)cn2)N2CCCC2C(=O)N1CCCO.
What is the InChIKey of 5-[(5-chloro-2-pyridinyl)methyl]-4-(3-fluorophenoxy)-8-(3-hydroxypropyl)-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione?
The InChIKey is RGOJVYMHFHBJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN5O4/c25-15-7-8-17(27-13-15)14-31-20-21(28-24(31)35-18-5-1-4-16(26)12-18)29-9-2-6-19(29)22(33)30(23(20)34)10-3-11-32/h1,4-5,7-8,12-13,19,32H,2-3,6,9-11,14H2.
What are the key properties of 5-[(5-chloro-2-pyridinyl)methyl]-4-(3-fluorophenoxy)-8-(3-hydroxypropyl)-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione?
5-[(5-chloro-2-pyridinyl)methyl]-4-(3-fluorophenoxy)-8-(3-hydroxypropyl)-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione has a molecular weight of 499.93 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-2-pyridinyl)methyl]-4-(3-fluorophenoxy)-8-(3-hydroxypropyl)-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione is sourced from PubChem (CID 139478331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).