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

C20H31N3O3 — CID 133123747

IUPAC(1S,7R)-6-(4-methyl-1,4-diazepane-1-carbonyl)-3-pentan-3-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
SMILESCCC(CC)N1C[C@@]23C=C[C@@H](O2)C(C(=O)N2CCCN(C)CC2)C3C1=O
InChIInChI=1S/C20H31N3O3/c1-4-14(5-2)23-13-20-8-7-15(26-20)16(17(20)19(23)25)18(24)22-10-6-9-21(3)11-12-22/h7-8,14-17H,4-6,9-13H2,1-3H3/t15-,16?,17?,20-/m1/s1
InChIKeyQNIISZIIRGJVBZ-FLAIETJXSA-N
MW361.49 g/mol
LogP1.12
Rot. Bonds4

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

(1S,7R)-6-(4-methyl-1,4-diazepane-1-carbonyl)-3-pentan-3-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one (PubChem CID 133123747) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is (1S,7R)-6-(4-methyl-1,4-diazepane-1-carbonyl)-3-pentan-3-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one.

Molecular Properties

Compound Name(1S,7R)-6-(4-methyl-1,4-diazepane-1-carbonyl)-3-pentan-3-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
PubChem CID133123747
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Name(1S,7R)-6-(4-methyl-1,4-diazepane-1-carbonyl)-3-pentan-3-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
SMILESCCC(CC)N1C[C@@]23C=C[C@@H](O2)C(C(=O)N2CCCN(C)CC2)C3C1=O
InChIInChI=1S/C20H31N3O3/c1-4-14(5-2)23-13-20-8-7-15(26-20)16(17(20)19(23)25)18(24)22-10-6-9-21(3)11-12-22/h7-8,14-17H,4-6,9-13H2,1-3H3/t15-,16?,17?,20-/m1/s1
InChIKeyQNIISZIIRGJVBZ-FLAIETJXSA-N
XLogP1.12
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 51.12
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-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,5S,6R,7S)-6-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 70782116
(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
N-[2-[(1S,7R)-6-(azocane-1-carbonyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]ethyl]acetamide
CID 133122930
N-[2-[(1R,7S)-6-(azocane-1-carbonyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]ethyl]acetamide
CID 70782626
(1S,5S,6R,7R)-3-[(2R)-butan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 7088157
(1R,7S)-N-methyl-4-oxo-3-pentan-3-yl-N-(pyrazin-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 70740343
(1S,5S,6R,7R)-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 7088469
(1S,5R,6R,7S)-6-(2-methyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 136828972
(1R,5S,6R,7R)-6-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 124822212
ethyl 4-[(1S,5R,7S)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperazine-1-carboxylate
CID 154808219

Frequently Asked Questions

What is the IUPAC name of (1S,7R)-6-(4-methyl-1,4-diazepane-1-carbonyl)-3-pentan-3-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
The IUPAC name of (1S,7R)-6-(4-methyl-1,4-diazepane-1-carbonyl)-3-pentan-3-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one (CID 133123747) is (1S,7R)-6-(4-methyl-1,4-diazepane-1-carbonyl)-3-pentan-3-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one.
What is the SMILES notation for (1S,7R)-6-(4-methyl-1,4-diazepane-1-carbonyl)-3-pentan-3-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
The canonical SMILES for (1S,7R)-6-(4-methyl-1,4-diazepane-1-carbonyl)-3-pentan-3-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one is CCC(CC)N1C[C@@]23C=C[C@@H](O2)C(C(=O)N2CCCN(C)CC2)C3C1=O.
What is the InChIKey of (1S,7R)-6-(4-methyl-1,4-diazepane-1-carbonyl)-3-pentan-3-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
The InChIKey is QNIISZIIRGJVBZ-FLAIETJXSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-4-14(5-2)23-13-20-8-7-15(26-20)16(17(20)19(23)25)18(24)22-10-6-9-21(3)11-12-22/h7-8,14-17H,4-6,9-13H2,1-3H3/t15-,16?,17?,20-/m1/s1.
What are the key properties of (1S,7R)-6-(4-methyl-1,4-diazepane-1-carbonyl)-3-pentan-3-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
(1S,7R)-6-(4-methyl-1,4-diazepane-1-carbonyl)-3-pentan-3-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one has a molecular weight of 361.49 g/mol, XLogP of 1.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-6-(4-methyl-1,4-diazepane-1-carbonyl)-3-pentan-3-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one is sourced from PubChem (CID 133123747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).