8-(1,3-benzodioxole-5-carbonylamino)-N-[(3,5-difluorophenyl)methyl]-1-methyl-2-oxoazonane-4-carboxamide

C25H27F2N3O5 — CID 162809554

IUPAC8-(1,3-benzodioxole-5-carbonylamino)-N-[(3,5-difluorophenyl)methyl]-1-methyl-2-oxoazonane-4-carboxamide
SMILESCN1CC(NC(=O)c2ccc3c(c2)OCO3)CCCC(C(=O)NCc2cc(F)cc(F)c2)CC1=O
InChIInChI=1S/C25H27F2N3O5/c1-30-13-20(29-25(33)17-5-6-21-22(9-17)35-14-34-21)4-2-3-16(10-23(30)31)24(32)28-12-15-7-18(26)11-19(27)8-15/h5-9,11,16,20H,2-4,10,12-14H2,1H3,(H,28,32)(H,29,33)
InChIKeySCRLTTWSYOPGRD-UHFFFAOYSA-N
MW487.50 g/mol
LogP2.76
Rot. Bonds5

About 8-(1,3-benzodioxole-5-carbonylamino)-N-[(3,5-difluorophenyl)methyl]-1-methyl-2-oxoazonane-4-carboxamide

8-(1,3-benzodioxole-5-carbonylamino)-N-[(3,5-difluorophenyl)methyl]-1-methyl-2-oxoazonane-4-carboxamide (PubChem CID 162809554) has the molecular formula C25H27F2N3O5 and a molecular weight of 487.50 g/mol. Its IUPAC name is 8-(1,3-benzodioxole-5-carbonylamino)-N-[(3,5-difluorophenyl)methyl]-1-methyl-2-oxoazonane-4-carboxamide.

Molecular Properties

Compound Name8-(1,3-benzodioxole-5-carbonylamino)-N-[(3,5-difluorophenyl)methyl]-1-methyl-2-oxoazonane-4-carboxamide
PubChem CID162809554
Molecular FormulaC25H27F2N3O5
Molecular Weight487.50 g/mol
Exact Mass487.19
IUPAC Name8-(1,3-benzodioxole-5-carbonylamino)-N-[(3,5-difluorophenyl)methyl]-1-methyl-2-oxoazonane-4-carboxamide
SMILESCN1CC(NC(=O)c2ccc3c(c2)OCO3)CCCC(C(=O)NCc2cc(F)cc(F)c2)CC1=O
InChIInChI=1S/C25H27F2N3O5/c1-30-13-20(29-25(33)17-5-6-21-22(9-17)35-14-34-21)4-2-3-16(10-23(30)31)24(32)28-12-15-7-18(26)11-19(27)8-15/h5-9,11,16,20H,2-4,10,12-14H2,1H3,(H,28,32)(H,29,33)
InChIKeySCRLTTWSYOPGRD-UHFFFAOYSA-N
XLogP2.76
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.50
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(1,3-benzodioxole-5-carbonylamino)-N-[(3,5-difluorophenyl)methyl]-1-methyl-2-oxoazonane-4-carboxamide?
The IUPAC name of 8-(1,3-benzodioxole-5-carbonylamino)-N-[(3,5-difluorophenyl)methyl]-1-methyl-2-oxoazonane-4-carboxamide (CID 162809554) is 8-(1,3-benzodioxole-5-carbonylamino)-N-[(3,5-difluorophenyl)methyl]-1-methyl-2-oxoazonane-4-carboxamide.
What is the SMILES notation for 8-(1,3-benzodioxole-5-carbonylamino)-N-[(3,5-difluorophenyl)methyl]-1-methyl-2-oxoazonane-4-carboxamide?
The canonical SMILES for 8-(1,3-benzodioxole-5-carbonylamino)-N-[(3,5-difluorophenyl)methyl]-1-methyl-2-oxoazonane-4-carboxamide is CN1CC(NC(=O)c2ccc3c(c2)OCO3)CCCC(C(=O)NCc2cc(F)cc(F)c2)CC1=O.
What is the InChIKey of 8-(1,3-benzodioxole-5-carbonylamino)-N-[(3,5-difluorophenyl)methyl]-1-methyl-2-oxoazonane-4-carboxamide?
The InChIKey is SCRLTTWSYOPGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N3O5/c1-30-13-20(29-25(33)17-5-6-21-22(9-17)35-14-34-21)4-2-3-16(10-23(30)31)24(32)28-12-15-7-18(26)11-19(27)8-15/h5-9,11,16,20H,2-4,10,12-14H2,1H3,(H,28,32)(H,29,33).
What are the key properties of 8-(1,3-benzodioxole-5-carbonylamino)-N-[(3,5-difluorophenyl)methyl]-1-methyl-2-oxoazonane-4-carboxamide?
8-(1,3-benzodioxole-5-carbonylamino)-N-[(3,5-difluorophenyl)methyl]-1-methyl-2-oxoazonane-4-carboxamide has a molecular weight of 487.50 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,3-benzodioxole-5-carbonylamino)-N-[(3,5-difluorophenyl)methyl]-1-methyl-2-oxoazonane-4-carboxamide is sourced from PubChem (CID 162809554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).