N-[(3aS,4R,7R,7aR)-7-benzamido-6-bromo-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]benzamide

C23H23BrN2O4 — CID 121233013

IUPACN-[(3aS,4R,7R,7aR)-7-benzamido-6-bromo-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]benzamide
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](NC(=O)c1ccccc1)C(Br)=C[C@H]2NC(=O)c1ccccc1
InChIInChI=1S/C23H23BrN2O4/c1-23(2)29-19-17(25-21(27)14-9-5-3-6-10-14)13-16(24)18(20(19)30-23)26-22(28)15-11-7-4-8-12-15/h3-13,17-20H,1-2H3,(H,25,27)(H,26,28)/t17-,18+,19+,20-/m1/s1
InChIKeyVSQOSMJCKUJBRK-FUMNGEBKSA-N
MW471.35 g/mol
LogP3.40
Rot. Bonds4

About N-[(3aS,4R,7R,7aR)-7-benzamido-6-bromo-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]benzamide

N-[(3aS,4R,7R,7aR)-7-benzamido-6-bromo-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]benzamide (PubChem CID 121233013) has the molecular formula C23H23BrN2O4 and a molecular weight of 471.35 g/mol. Its IUPAC name is N-[(3aS,4R,7R,7aR)-7-benzamido-6-bromo-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]benzamide.

Molecular Properties

Compound NameN-[(3aS,4R,7R,7aR)-7-benzamido-6-bromo-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]benzamide
PubChem CID121233013
Molecular FormulaC23H23BrN2O4
Molecular Weight471.35 g/mol
Exact Mass470.08
IUPAC NameN-[(3aS,4R,7R,7aR)-7-benzamido-6-bromo-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]benzamide
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](NC(=O)c1ccccc1)C(Br)=C[C@H]2NC(=O)c1ccccc1
InChIInChI=1S/C23H23BrN2O4/c1-23(2)29-19-17(25-21(27)14-9-5-3-6-10-14)13-16(24)18(20(19)30-23)26-22(28)15-11-7-4-8-12-15/h3-13,17-20H,1-2H3,(H,25,27)(H,26,28)/t17-,18+,19+,20-/m1/s1
InChIKeyVSQOSMJCKUJBRK-FUMNGEBKSA-N
XLogP3.40
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.35
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(3aS,4R,7R,7aR)-7-benzamido-6-bromo-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4R,7R,7aR)-7-benzamido-6-bromo-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]benzamide?
The IUPAC name of N-[(3aS,4R,7R,7aR)-7-benzamido-6-bromo-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]benzamide (CID 121233013) is N-[(3aS,4R,7R,7aR)-7-benzamido-6-bromo-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]benzamide.
What is the SMILES notation for N-[(3aS,4R,7R,7aR)-7-benzamido-6-bromo-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]benzamide?
The canonical SMILES for N-[(3aS,4R,7R,7aR)-7-benzamido-6-bromo-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]benzamide is CC1(C)O[C@@H]2[C@H](O1)[C@@H](NC(=O)c1ccccc1)C(Br)=C[C@H]2NC(=O)c1ccccc1.
What is the InChIKey of N-[(3aS,4R,7R,7aR)-7-benzamido-6-bromo-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]benzamide?
The InChIKey is VSQOSMJCKUJBRK-FUMNGEBKSA-N. The full InChI is InChI=1S/C23H23BrN2O4/c1-23(2)29-19-17(25-21(27)14-9-5-3-6-10-14)13-16(24)18(20(19)30-23)26-22(28)15-11-7-4-8-12-15/h3-13,17-20H,1-2H3,(H,25,27)(H,26,28)/t17-,18+,19+,20-/m1/s1.
What are the key properties of N-[(3aS,4R,7R,7aR)-7-benzamido-6-bromo-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]benzamide?
N-[(3aS,4R,7R,7aR)-7-benzamido-6-bromo-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]benzamide has a molecular weight of 471.35 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,4R,7R,7aR)-7-benzamido-6-bromo-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]benzamide is sourced from PubChem (CID 121233013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).