7-fluoro-3-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene

C23H22FN5 — CID 67543886

IUPAC7-fluoro-3-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene
SMILESFc1ccc2c(c1)c1c(n2Cc2ccc(-n3cccn3)nc2)C2CCN(CC2)C1
InChIInChI=1S/C23H22FN5/c24-18-3-4-21-19(12-18)20-15-27-10-6-17(7-11-27)23(20)28(21)14-16-2-5-22(25-13-16)29-9-1-8-26-29/h1-5,8-9,12-13,17H,6-7,10-11,14-15H2
InChIKeyHMSMAEBFKLGDOY-UHFFFAOYSA-N
MW387.46 g/mol
LogP4.10
Rot. Bonds3

About 7-fluoro-3-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene

7-fluoro-3-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene (PubChem CID 67543886) has the molecular formula C23H22FN5 and a molecular weight of 387.46 g/mol. Its IUPAC name is 7-fluoro-3-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene.

Molecular Properties

Compound Name7-fluoro-3-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene
PubChem CID67543886
Molecular FormulaC23H22FN5
Molecular Weight387.46 g/mol
Exact Mass387.19
IUPAC Name7-fluoro-3-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene
SMILESFc1ccc2c(c1)c1c(n2Cc2ccc(-n3cccn3)nc2)C2CCN(CC2)C1
InChIInChI=1S/C23H22FN5/c24-18-3-4-21-19(12-18)20-15-27-10-6-17(7-11-27)23(20)28(21)14-16-2-5-22(25-13-16)29-9-1-8-26-29/h1-5,8-9,12-13,17H,6-7,10-11,14-15H2
InChIKeyHMSMAEBFKLGDOY-UHFFFAOYSA-N
XLogP4.10
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene?
The IUPAC name of 7-fluoro-3-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene (CID 67543886) is 7-fluoro-3-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene.
What is the SMILES notation for 7-fluoro-3-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene?
The canonical SMILES for 7-fluoro-3-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene is Fc1ccc2c(c1)c1c(n2Cc2ccc(-n3cccn3)nc2)C2CCN(CC2)C1.
What is the InChIKey of 7-fluoro-3-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene?
The InChIKey is HMSMAEBFKLGDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5/c24-18-3-4-21-19(12-18)20-15-27-10-6-17(7-11-27)23(20)28(21)14-16-2-5-22(25-13-16)29-9-1-8-26-29/h1-5,8-9,12-13,17H,6-7,10-11,14-15H2.
What are the key properties of 7-fluoro-3-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene?
7-fluoro-3-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene has a molecular weight of 387.46 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene is sourced from PubChem (CID 67543886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).