(1S,7R)-6-(5-oxo-1,4-diazepane-1-carbonyl)-3-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

C23H27N3O4 — CID 133120628

IUPAC(1S,7R)-6-(5-oxo-1,4-diazepane-1-carbonyl)-3-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
SMILESCC(C)c1ccc(N2C[C@@]34C=C[C@@H](O3)C(C(=O)N3CCNC(=O)CC3)C4C2=O)cc1
InChIInChI=1S/C23H27N3O4/c1-14(2)15-3-5-16(6-4-15)26-13-23-9-7-17(30-23)19(20(23)22(26)29)21(28)25-11-8-18(27)24-10-12-25/h3-7,9,14,17,19-20H,8,10-13H2,1-2H3,(H,24,27)/t17-,19?,20?,23-/m1/s1
InChIKeyQIMIJLXKHDAPTN-AGTGTDPFSA-N
MW409.49 g/mol
LogP1.44
Rot. Bonds3

About (1S,7R)-6-(5-oxo-1,4-diazepane-1-carbonyl)-3-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

(1S,7R)-6-(5-oxo-1,4-diazepane-1-carbonyl)-3-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one (PubChem CID 133120628) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is (1S,7R)-6-(5-oxo-1,4-diazepane-1-carbonyl)-3-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one.

Molecular Properties

Compound Name(1S,7R)-6-(5-oxo-1,4-diazepane-1-carbonyl)-3-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
PubChem CID133120628
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name(1S,7R)-6-(5-oxo-1,4-diazepane-1-carbonyl)-3-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
SMILESCC(C)c1ccc(N2C[C@@]34C=C[C@@H](O3)C(C(=O)N3CCNC(=O)CC3)C4C2=O)cc1
InChIInChI=1S/C23H27N3O4/c1-14(2)15-3-5-16(6-4-15)26-13-23-9-7-17(30-23)19(20(23)22(26)29)21(28)25-11-8-18(27)24-10-12-25/h3-7,9,14,17,19-20H,8,10-13H2,1-2H3,(H,24,27)/t17-,19?,20?,23-/m1/s1
InChIKeyQIMIJLXKHDAPTN-AGTGTDPFSA-N
XLogP1.44
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,7S)-3-[(3-methylphenyl)methyl]-6-(5-oxo-1,4-diazepane-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 70745943
(1S)-4-oxo-3-(4-propan-2-ylphenyl)-N-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 176521280
(1S,7R)-3-(4-methoxyphenyl)-4-oxo-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 110210971
(1S,5R,6S,7R)-3-(4-methoxyphenyl)-4-oxo-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 51551991
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
ethyl 4-[(1S,7R)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperazine-1-carboxylate
CID 110210937
N-methyl-4-oxo-3-(4-propan-2-ylphenyl)-N-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 78082531
(1R,7S)-N-(furan-2-ylmethyl)-N-methyl-4-oxo-3-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 70766601
(1S,7R)-N-methyl-4-oxo-3-(4-propan-2-ylphenyl)-N-(pyridin-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 133111705
(1R,5R,6R,7S)-3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 906444
(1R,5S,6R,7R)-3-(4-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 18389687
methyl (1S,5R,6R,7S)-3-(4-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23310376

Frequently Asked Questions

What is the IUPAC name of (1S,7R)-6-(5-oxo-1,4-diazepane-1-carbonyl)-3-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
The IUPAC name of (1S,7R)-6-(5-oxo-1,4-diazepane-1-carbonyl)-3-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one (CID 133120628) is (1S,7R)-6-(5-oxo-1,4-diazepane-1-carbonyl)-3-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one.
What is the SMILES notation for (1S,7R)-6-(5-oxo-1,4-diazepane-1-carbonyl)-3-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
The canonical SMILES for (1S,7R)-6-(5-oxo-1,4-diazepane-1-carbonyl)-3-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one is CC(C)c1ccc(N2C[C@@]34C=C[C@@H](O3)C(C(=O)N3CCNC(=O)CC3)C4C2=O)cc1.
What is the InChIKey of (1S,7R)-6-(5-oxo-1,4-diazepane-1-carbonyl)-3-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
The InChIKey is QIMIJLXKHDAPTN-AGTGTDPFSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-14(2)15-3-5-16(6-4-15)26-13-23-9-7-17(30-23)19(20(23)22(26)29)21(28)25-11-8-18(27)24-10-12-25/h3-7,9,14,17,19-20H,8,10-13H2,1-2H3,(H,24,27)/t17-,19?,20?,23-/m1/s1.
What are the key properties of (1S,7R)-6-(5-oxo-1,4-diazepane-1-carbonyl)-3-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
(1S,7R)-6-(5-oxo-1,4-diazepane-1-carbonyl)-3-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one has a molecular weight of 409.49 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-6-(5-oxo-1,4-diazepane-1-carbonyl)-3-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one is sourced from PubChem (CID 133120628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).