[1-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamate

C26H34FN3O2 — CID 66647507

IUPAC[1-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamate
SMILESCC12CCC(C1)C(C)(C)C2NC(=O)Oc1nn(Cc2ccc(F)cc2)c2c1CCCCC2
InChIInChI=1S/C26H34FN3O2/c1-25(2)18-13-14-26(3,15-18)23(25)28-24(31)32-22-20-7-5-4-6-8-21(20)30(29-22)16-17-9-11-19(27)12-10-17/h9-12,18,23H,4-8,13-16H2,1-3H3,(H,28,31)
InChIKeyDAVHIKXUMNGTAM-UHFFFAOYSA-N
MW439.58 g/mol
LogP5.64
Rot. Bonds4

About [1-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamate

[1-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamate (PubChem CID 66647507) has the molecular formula C26H34FN3O2 and a molecular weight of 439.58 g/mol. Its IUPAC name is [1-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamate.

Molecular Properties

Compound Name[1-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamate
PubChem CID66647507
Molecular FormulaC26H34FN3O2
Molecular Weight439.58 g/mol
Exact Mass439.26
IUPAC Name[1-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamate
SMILESCC12CCC(C1)C(C)(C)C2NC(=O)Oc1nn(Cc2ccc(F)cc2)c2c1CCCCC2
InChIInChI=1S/C26H34FN3O2/c1-25(2)18-13-14-26(3,15-18)23(25)28-24(31)32-22-20-7-5-4-6-8-21(20)30(29-22)16-17-9-11-19(27)12-10-17/h9-12,18,23H,4-8,13-16H2,1-3H3,(H,28,31)
InChIKeyDAVHIKXUMNGTAM-UHFFFAOYSA-N
XLogP5.64
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.58
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamate?
The IUPAC name of [1-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamate (CID 66647507) is [1-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamate.
What is the SMILES notation for [1-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamate?
The canonical SMILES for [1-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamate is CC12CCC(C1)C(C)(C)C2NC(=O)Oc1nn(Cc2ccc(F)cc2)c2c1CCCCC2.
What is the InChIKey of [1-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamate?
The InChIKey is DAVHIKXUMNGTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN3O2/c1-25(2)18-13-14-26(3,15-18)23(25)28-24(31)32-22-20-7-5-4-6-8-21(20)30(29-22)16-17-9-11-19(27)12-10-17/h9-12,18,23H,4-8,13-16H2,1-3H3,(H,28,31).
What are the key properties of [1-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamate?
[1-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamate has a molecular weight of 439.58 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamate is sourced from PubChem (CID 66647507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).