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

C32H44FN3O2 — CID 66647639

IUPAC[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate
SMILESCC12CCC(C1)C(C)(C)[C@H]2NC(=O)Oc1nn(C2CCCCC2)c2c1CCCCC2Cc1cccc(F)c1
InChIInChI=1S/C32H44FN3O2/c1-31(2)23-16-17-32(3,20-23)29(31)34-30(37)38-28-26-15-8-7-11-22(18-21-10-9-12-24(33)19-21)27(26)36(35-28)25-13-5-4-6-14-25/h9-10,12,19,22-23,25,29H,4-8,11,13-18,20H2,1-3H3,(H,34,37)/t22?,23?,29-,32?/m1/s1
InChIKeyNPFQLEQOCYOCAU-QYGFZIKYSA-N
MW521.72 g/mol
LogP7.88
Rot. Bonds5

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

[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate (PubChem CID 66647639) has the molecular formula C32H44FN3O2 and a molecular weight of 521.72 g/mol. Its IUPAC name is [1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate.

Molecular Properties

Compound Name[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate
PubChem CID66647639
Molecular FormulaC32H44FN3O2
Molecular Weight521.72 g/mol
Exact Mass521.34
IUPAC Name[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate
SMILESCC12CCC(C1)C(C)(C)[C@H]2NC(=O)Oc1nn(C2CCCCC2)c2c1CCCCC2Cc1cccc(F)c1
InChIInChI=1S/C32H44FN3O2/c1-31(2)23-16-17-32(3,20-23)29(31)34-30(37)38-28-26-15-8-7-11-22(18-21-10-9-12-24(33)19-21)27(26)36(35-28)25-13-5-4-6-14-25/h9-10,12,19,22-23,25,29H,4-8,11,13-18,20H2,1-3H3,(H,34,37)/t22?,23?,29-,32?/m1/s1
InChIKeyNPFQLEQOCYOCAU-QYGFZIKYSA-N
XLogP7.88
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.72
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of [1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate?
The IUPAC name of [1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate (CID 66647639) is [1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate.
What is the SMILES notation for [1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate?
The canonical SMILES for [1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate is CC12CCC(C1)C(C)(C)[C@H]2NC(=O)Oc1nn(C2CCCCC2)c2c1CCCCC2Cc1cccc(F)c1.
What is the InChIKey of [1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate?
The InChIKey is NPFQLEQOCYOCAU-QYGFZIKYSA-N. The full InChI is InChI=1S/C32H44FN3O2/c1-31(2)23-16-17-32(3,20-23)29(31)34-30(37)38-28-26-15-8-7-11-22(18-21-10-9-12-24(33)19-21)27(26)36(35-28)25-13-5-4-6-14-25/h9-10,12,19,22-23,25,29H,4-8,11,13-18,20H2,1-3H3,(H,34,37)/t22?,23?,29-,32?/m1/s1.
What are the key properties of [1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate?
[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate has a molecular weight of 521.72 g/mol, XLogP of 7.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate is sourced from PubChem (CID 66647639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).