(1R,5S,6S,7S)-3-[(3,4-dimethylphenyl)methyl]-6-(4-ethyl-1,4-diazepane-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

C25H33N3O3 — CID 99963665

IUPAC(1R,5S,6S,7S)-3-[(3,4-dimethylphenyl)methyl]-6-(4-ethyl-1,4-diazepane-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
SMILESCCN1CCCN(C(=O)[C@@H]2[C@@H]3C=C[C@@]4(CN(Cc5ccc(C)c(C)c5)C(=O)[C@@H]24)O3)CC1
InChIInChI=1S/C25H33N3O3/c1-4-26-10-5-11-27(13-12-26)23(29)21-20-8-9-25(31-20)16-28(24(30)22(21)25)15-19-7-6-17(2)18(3)14-19/h6-9,14,20-22H,4-5,10-13,15-16H2,1-3H3/t20-,21+,22+,25-/m0/s1
InChIKeyLYGNIDUYNAQGKK-OUMCCJGNSA-N
MW423.56 g/mol
LogP2.14
Rot. Bonds4

About (1R,5S,6S,7S)-3-[(3,4-dimethylphenyl)methyl]-6-(4-ethyl-1,4-diazepane-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

(1R,5S,6S,7S)-3-[(3,4-dimethylphenyl)methyl]-6-(4-ethyl-1,4-diazepane-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one (PubChem CID 99963665) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is (1R,5S,6S,7S)-3-[(3,4-dimethylphenyl)methyl]-6-(4-ethyl-1,4-diazepane-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one.

Molecular Properties

Compound Name(1R,5S,6S,7S)-3-[(3,4-dimethylphenyl)methyl]-6-(4-ethyl-1,4-diazepane-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
PubChem CID99963665
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name(1R,5S,6S,7S)-3-[(3,4-dimethylphenyl)methyl]-6-(4-ethyl-1,4-diazepane-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
SMILESCCN1CCCN(C(=O)[C@@H]2[C@@H]3C=C[C@@]4(CN(Cc5ccc(C)c(C)c5)C(=O)[C@@H]24)O3)CC1
InChIInChI=1S/C25H33N3O3/c1-4-26-10-5-11-27(13-12-26)23(29)21-20-8-9-25(31-20)16-28(24(30)22(21)25)15-19-7-6-17(2)18(3)14-19/h6-9,14,20-22H,4-5,10-13,15-16H2,1-3H3/t20-,21+,22+,25-/m0/s1
InChIKeyLYGNIDUYNAQGKK-OUMCCJGNSA-N
XLogP2.14
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,7R)-3-[(3,4-dimethylphenyl)methyl]-6-(4-methyl-1,4-diazepane-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 133113417
(1S,7R)-3-[(3,4-dimethylphenyl)methyl]-6-(4-ethyl-3-oxopiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 133118728
(1R,7S)-3-[(3,4-dimethylphenyl)methyl]-6-(thiomorpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 70777972
(1S,7R)-3-(2-ethoxyethyl)-6-(4-ethyl-1,4-diazepane-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 133114920
(1S,7R)-3-[(3-methoxyphenyl)methyl]-6-(4-methyl-1,4-diazepane-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 133123974
(1R,7S)-3-[(3-methylphenyl)methyl]-6-(thiomorpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 70714356
(1S,7R)-6-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-[(3-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 133112426
(1R,7S)-6-(azetidine-1-carbonyl)-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 70725174
(1S,7R)-3-[(3,4-dimethylphenyl)methyl]-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 133110091
(1S,7R)-3-[(3,4-dimethylphenyl)methyl]-N-methyl-N-(1,2-oxazol-5-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 133134342
(1S,7R)-3-[(3,4-dimethylphenyl)methyl]-N-methyl-4-oxo-N-(1,3-thiazol-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 133124230
3-[(2-chlorophenyl)methyl]-6-(pyrrolidine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 3699994

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S,7S)-3-[(3,4-dimethylphenyl)methyl]-6-(4-ethyl-1,4-diazepane-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
The IUPAC name of (1R,5S,6S,7S)-3-[(3,4-dimethylphenyl)methyl]-6-(4-ethyl-1,4-diazepane-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one (CID 99963665) is (1R,5S,6S,7S)-3-[(3,4-dimethylphenyl)methyl]-6-(4-ethyl-1,4-diazepane-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one.
What is the SMILES notation for (1R,5S,6S,7S)-3-[(3,4-dimethylphenyl)methyl]-6-(4-ethyl-1,4-diazepane-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
The canonical SMILES for (1R,5S,6S,7S)-3-[(3,4-dimethylphenyl)methyl]-6-(4-ethyl-1,4-diazepane-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one is CCN1CCCN(C(=O)[C@@H]2[C@@H]3C=C[C@@]4(CN(Cc5ccc(C)c(C)c5)C(=O)[C@@H]24)O3)CC1.
What is the InChIKey of (1R,5S,6S,7S)-3-[(3,4-dimethylphenyl)methyl]-6-(4-ethyl-1,4-diazepane-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
The InChIKey is LYGNIDUYNAQGKK-OUMCCJGNSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-4-26-10-5-11-27(13-12-26)23(29)21-20-8-9-25(31-20)16-28(24(30)22(21)25)15-19-7-6-17(2)18(3)14-19/h6-9,14,20-22H,4-5,10-13,15-16H2,1-3H3/t20-,21+,22+,25-/m0/s1.
What are the key properties of (1R,5S,6S,7S)-3-[(3,4-dimethylphenyl)methyl]-6-(4-ethyl-1,4-diazepane-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
(1R,5S,6S,7S)-3-[(3,4-dimethylphenyl)methyl]-6-(4-ethyl-1,4-diazepane-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one has a molecular weight of 423.56 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S,7S)-3-[(3,4-dimethylphenyl)methyl]-6-(4-ethyl-1,4-diazepane-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one is sourced from PubChem (CID 99963665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).