(1S,5R)-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one

C15H18ClN3O4 — CID 154819010

IUPAC(1S,5R)-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
SMILESO=C(CCc1cc(Cl)no1)N1CC[C@@]23OCCCN2C(=O)C[C@@H]13
InChIInChI=1S/C15H18ClN3O4/c16-12-8-10(23-17-12)2-3-13(20)18-6-4-15-11(18)9-14(21)19(15)5-1-7-22-15/h8,11H,1-7,9H2/t11-,15+/m1/s1
InChIKeyZXIWBMCSQIAAQO-ABAIWWIYSA-N
MW339.78 g/mol
LogP1.21
Rot. Bonds3

About (1S,5R)-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one

(1S,5R)-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one (PubChem CID 154819010) has the molecular formula C15H18ClN3O4 and a molecular weight of 339.78 g/mol. Its IUPAC name is (1S,5R)-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one.

Molecular Properties

Compound Name(1S,5R)-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
PubChem CID154819010
Molecular FormulaC15H18ClN3O4
Molecular Weight339.78 g/mol
Exact Mass339.10
IUPAC Name(1S,5R)-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
SMILESO=C(CCc1cc(Cl)no1)N1CC[C@@]23OCCCN2C(=O)C[C@@H]13
InChIInChI=1S/C15H18ClN3O4/c16-12-8-10(23-17-12)2-3-13(20)18-6-4-15-11(18)9-14(21)19(15)5-1-7-22-15/h8,11H,1-7,9H2/t11-,15+/m1/s1
InChIKeyZXIWBMCSQIAAQO-ABAIWWIYSA-N
XLogP1.21
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,5R)-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one with MolForge

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Related Compounds

(1S,4R,8R)-9-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154819216
(1S,5R)-4-[2-(3-chloro-4-hydroxyphenyl)acetyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 154821124
(1S,8R)-9-[3-(3,5-dimethylphenyl)propanoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155491752
(1S,5R)-4-[2-(1,2-benzoxazol-3-yl)acetyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 154818656
(1S,5R)-4-[3-(benzenesulfonyl)propanoyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 155498796
(1S,8R)-9-[3-(4-hydroxyphenyl)propanoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155501315
(1S,5R)-4-[2-(2-oxochromen-7-yl)oxyacetyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 171915197
(1S,5R)-4-(4-chloro-1-methylpyrrole-2-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 155915399
(1S,8R)-9-[4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154822449
(1S,5R)-4-(3-phenylprop-2-enoyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 171150714
methyl 4-[(1S,5R)-7-oxo-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecane-4-carbonyl]benzoate
CID 155504187
1-[(10aR)-2,10a-dimethyl-5,6,6a,8,9,10-hexahydropyrido[2,3-h]quinazolin-7-yl]-3-(3-chloro-1,2-oxazol-5-yl)propan-1-one
CID 110244839

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one?
The IUPAC name of (1S,5R)-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one (CID 154819010) is (1S,5R)-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one.
What is the SMILES notation for (1S,5R)-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one?
The canonical SMILES for (1S,5R)-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one is O=C(CCc1cc(Cl)no1)N1CC[C@@]23OCCCN2C(=O)C[C@@H]13.
What is the InChIKey of (1S,5R)-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one?
The InChIKey is ZXIWBMCSQIAAQO-ABAIWWIYSA-N. The full InChI is InChI=1S/C15H18ClN3O4/c16-12-8-10(23-17-12)2-3-13(20)18-6-4-15-11(18)9-14(21)19(15)5-1-7-22-15/h8,11H,1-7,9H2/t11-,15+/m1/s1.
What are the key properties of (1S,5R)-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one?
(1S,5R)-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one has a molecular weight of 339.78 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one is sourced from PubChem (CID 154819010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).