6-fluoro-3-methyl-5-[4-[2-(4-prop-1-ynyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)ethyl]piperazin-1-yl]-2,3-dihydro-1,2-benzoxazole

C23H24FN9O — CID 155030052

IUPAC6-fluoro-3-methyl-5-[4-[2-(4-prop-1-ynyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)ethyl]piperazin-1-yl]-2,3-dihydro-1,2-benzoxazole
SMILESCC#Cc1nc2c3cnn(CCN4CCN(c5cc6c(cc5F)ONC6C)CC4)c3ncn2n1
InChIInChI=1S/C23H24FN9O/c1-3-4-21-27-23-17-13-26-32(22(17)25-14-33(23)28-21)10-7-30-5-8-31(9-6-30)19-11-16-15(2)29-34-20(16)12-18(19)24/h11-15,29H,5-10H2,1-2H3
InChIKeyIWJXENSUZPDVTJ-UHFFFAOYSA-N
MW461.51 g/mol
LogP1.76
Rot. Bonds4

About 6-fluoro-3-methyl-5-[4-[2-(4-prop-1-ynyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)ethyl]piperazin-1-yl]-2,3-dihydro-1,2-benzoxazole

6-fluoro-3-methyl-5-[4-[2-(4-prop-1-ynyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)ethyl]piperazin-1-yl]-2,3-dihydro-1,2-benzoxazole (PubChem CID 155030052) has the molecular formula C23H24FN9O and a molecular weight of 461.51 g/mol. Its IUPAC name is 6-fluoro-3-methyl-5-[4-[2-(4-prop-1-ynyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)ethyl]piperazin-1-yl]-2,3-dihydro-1,2-benzoxazole.

Molecular Properties

Compound Name6-fluoro-3-methyl-5-[4-[2-(4-prop-1-ynyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)ethyl]piperazin-1-yl]-2,3-dihydro-1,2-benzoxazole
PubChem CID155030052
Molecular FormulaC23H24FN9O
Molecular Weight461.51 g/mol
Exact Mass461.21
IUPAC Name6-fluoro-3-methyl-5-[4-[2-(4-prop-1-ynyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)ethyl]piperazin-1-yl]-2,3-dihydro-1,2-benzoxazole
SMILESCC#Cc1nc2c3cnn(CCN4CCN(c5cc6c(cc5F)ONC6C)CC4)c3ncn2n1
InChIInChI=1S/C23H24FN9O/c1-3-4-21-27-23-17-13-26-32(22(17)25-14-33(23)28-21)10-7-30-5-8-31(9-6-30)19-11-16-15(2)29-34-20(16)12-18(19)24/h11-15,29H,5-10H2,1-2H3
InChIKeyIWJXENSUZPDVTJ-UHFFFAOYSA-N
XLogP1.76
TPSA88.64 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-fluoro-3-methyl-5-[4-[2-(4-prop-1-ynyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)ethyl]piperazin-1-yl]-2,3-dihydro-1,2-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-methyl-5-[4-[2-(4-prop-1-ynyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)ethyl]piperazin-1-yl]-2,3-dihydro-1,2-benzoxazole?
The IUPAC name of 6-fluoro-3-methyl-5-[4-[2-(4-prop-1-ynyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)ethyl]piperazin-1-yl]-2,3-dihydro-1,2-benzoxazole (CID 155030052) is 6-fluoro-3-methyl-5-[4-[2-(4-prop-1-ynyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)ethyl]piperazin-1-yl]-2,3-dihydro-1,2-benzoxazole.
What is the SMILES notation for 6-fluoro-3-methyl-5-[4-[2-(4-prop-1-ynyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)ethyl]piperazin-1-yl]-2,3-dihydro-1,2-benzoxazole?
The canonical SMILES for 6-fluoro-3-methyl-5-[4-[2-(4-prop-1-ynyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)ethyl]piperazin-1-yl]-2,3-dihydro-1,2-benzoxazole is CC#Cc1nc2c3cnn(CCN4CCN(c5cc6c(cc5F)ONC6C)CC4)c3ncn2n1.
What is the InChIKey of 6-fluoro-3-methyl-5-[4-[2-(4-prop-1-ynyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)ethyl]piperazin-1-yl]-2,3-dihydro-1,2-benzoxazole?
The InChIKey is IWJXENSUZPDVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN9O/c1-3-4-21-27-23-17-13-26-32(22(17)25-14-33(23)28-21)10-7-30-5-8-31(9-6-30)19-11-16-15(2)29-34-20(16)12-18(19)24/h11-15,29H,5-10H2,1-2H3.
What are the key properties of 6-fluoro-3-methyl-5-[4-[2-(4-prop-1-ynyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)ethyl]piperazin-1-yl]-2,3-dihydro-1,2-benzoxazole?
6-fluoro-3-methyl-5-[4-[2-(4-prop-1-ynyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)ethyl]piperazin-1-yl]-2,3-dihydro-1,2-benzoxazole has a molecular weight of 461.51 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-methyl-5-[4-[2-(4-prop-1-ynyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)ethyl]piperazin-1-yl]-2,3-dihydro-1,2-benzoxazole is sourced from PubChem (CID 155030052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).