[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamic acid;cycloheptane

C30H39ClFN3O3 — CID 69149195

IUPAC[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamic acid;cycloheptane
SMILESC1CCCCCC1.O=C(O)NC(CCN1CC2CN(C(=O)c3c(F)cccc3Cl)C[C@@H]2C1)c1ccccc1
InChIInChI=1S/C23H25ClFN3O3.C7H14/c24-18-7-4-8-19(25)21(18)22(29)28-13-16-11-27(12-17(16)14-28)10-9-20(26-23(30)31)15-5-2-1-3-6-15;1-2-4-6-7-5-3-1/h1-8,16-17,20,26H,9-14H2,(H,30,31);1-7H2/t16-,17?,20?;/m0./s1
InChIKeyDRCWIKXCHFRXSC-SYSHDGPCSA-N
MW544.11 g/mol
LogP6.61
Rot. Bonds6

About [3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamic acid;cycloheptane

[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamic acid;cycloheptane (PubChem CID 69149195) has the molecular formula C30H39ClFN3O3 and a molecular weight of 544.11 g/mol. Its IUPAC name is [3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamic acid;cycloheptane.

Molecular Properties

Compound Name[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamic acid;cycloheptane
PubChem CID69149195
Molecular FormulaC30H39ClFN3O3
Molecular Weight544.11 g/mol
Exact Mass543.27
IUPAC Name[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamic acid;cycloheptane
SMILESC1CCCCCC1.O=C(O)NC(CCN1CC2CN(C(=O)c3c(F)cccc3Cl)C[C@@H]2C1)c1ccccc1
InChIInChI=1S/C23H25ClFN3O3.C7H14/c24-18-7-4-8-19(25)21(18)22(29)28-13-16-11-27(12-17(16)14-28)10-9-20(26-23(30)31)15-5-2-1-3-6-15;1-2-4-6-7-5-3-1/h1-8,16-17,20,26H,9-14H2,(H,30,31);1-7H2/t16-,17?,20?;/m0./s1
InChIKeyDRCWIKXCHFRXSC-SYSHDGPCSA-N
XLogP6.61
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.11
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamic acid;cycloheptane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamic acid;cycloheptane?
The IUPAC name of [3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamic acid;cycloheptane (CID 69149195) is [3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamic acid;cycloheptane.
What is the SMILES notation for [3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamic acid;cycloheptane?
The canonical SMILES for [3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamic acid;cycloheptane is C1CCCCCC1.O=C(O)NC(CCN1CC2CN(C(=O)c3c(F)cccc3Cl)C[C@@H]2C1)c1ccccc1.
What is the InChIKey of [3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamic acid;cycloheptane?
The InChIKey is DRCWIKXCHFRXSC-SYSHDGPCSA-N. The full InChI is InChI=1S/C23H25ClFN3O3.C7H14/c24-18-7-4-8-19(25)21(18)22(29)28-13-16-11-27(12-17(16)14-28)10-9-20(26-23(30)31)15-5-2-1-3-6-15;1-2-4-6-7-5-3-1/h1-8,16-17,20,26H,9-14H2,(H,30,31);1-7H2/t16-,17?,20?;/m0./s1.
What are the key properties of [3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamic acid;cycloheptane?
[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamic acid;cycloheptane has a molecular weight of 544.11 g/mol, XLogP of 6.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamic acid;cycloheptane is sourced from PubChem (CID 69149195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).