(5S,7R)-3-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]adamantane-1-carboxamide

C20H24ClNO3 — CID 7758617

IUPAC(5S,7R)-3-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]adamantane-1-carboxamide
SMILESO=C(NC[C@@H]1COc2ccccc2O1)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2
InChIInChI=1S/C20H24ClNO3/c21-20-8-13-5-14(9-20)7-19(6-13,12-20)18(23)22-10-15-11-24-16-3-1-2-4-17(16)25-15/h1-4,13-15H,5-12H2,(H,22,23)/t13-,14+,15-,19?,20?/m1/s1
InChIKeyZAWJMHFLSGRYSZ-HMPNUMLOSA-N
MW361.87 g/mol
LogP3.52
Rot. Bonds3

About (5S,7R)-3-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]adamantane-1-carboxamide

(5S,7R)-3-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]adamantane-1-carboxamide (PubChem CID 7758617) has the molecular formula C20H24ClNO3 and a molecular weight of 361.87 g/mol. Its IUPAC name is (5S,7R)-3-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7R)-3-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]adamantane-1-carboxamide
PubChem CID7758617
Molecular FormulaC20H24ClNO3
Molecular Weight361.87 g/mol
Exact Mass361.14
IUPAC Name(5S,7R)-3-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]adamantane-1-carboxamide
SMILESO=C(NC[C@@H]1COc2ccccc2O1)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2
InChIInChI=1S/C20H24ClNO3/c21-20-8-13-5-14(9-20)7-19(6-13,12-20)18(23)22-10-15-11-24-16-3-1-2-4-17(16)25-15/h1-4,13-15H,5-12H2,(H,22,23)/t13-,14+,15-,19?,20?/m1/s1
InChIKeyZAWJMHFLSGRYSZ-HMPNUMLOSA-N
XLogP3.52
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.87
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)adamantane-1-carboxamide
CID 42908434
(5R,7R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methylphenyl)adamantane-1-carboxamide
CID 98389843
N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]adamantane-1-carboxamide
CID 51166811
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] adamantane-1-carboxylate
CID 7434274
2-[(5S,7R)-3-bromo-1-adamantyl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 7758631
2-[(5S,7R)-3-bromo-1-adamantyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 7758629
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-(adamantane-1-carbonylamino)propanoate
CID 55357618
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
1-(adamantane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 42893037
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-phenylcyclopentane-1-carboxamide
CID 790018
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-phenylcyclopenta-2,4-diene-1-carboxamide
CID 23994011
(2S)-2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 51979757

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]adamantane-1-carboxamide?
The IUPAC name of (5S,7R)-3-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]adamantane-1-carboxamide (CID 7758617) is (5S,7R)-3-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]adamantane-1-carboxamide.
What is the SMILES notation for (5S,7R)-3-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]adamantane-1-carboxamide?
The canonical SMILES for (5S,7R)-3-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]adamantane-1-carboxamide is O=C(NC[C@@H]1COc2ccccc2O1)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2.
What is the InChIKey of (5S,7R)-3-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]adamantane-1-carboxamide?
The InChIKey is ZAWJMHFLSGRYSZ-HMPNUMLOSA-N. The full InChI is InChI=1S/C20H24ClNO3/c21-20-8-13-5-14(9-20)7-19(6-13,12-20)18(23)22-10-15-11-24-16-3-1-2-4-17(16)25-15/h1-4,13-15H,5-12H2,(H,22,23)/t13-,14+,15-,19?,20?/m1/s1.
What are the key properties of (5S,7R)-3-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]adamantane-1-carboxamide?
(5S,7R)-3-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]adamantane-1-carboxamide has a molecular weight of 361.87 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-3-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]adamantane-1-carboxamide is sourced from PubChem (CID 7758617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).