(1S,4R,8R)-9-(3,5-dimethylimidazole-4-carbonyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

C20H22N4O3 — CID 154822397

IUPAC(1S,4R,8R)-9-(3,5-dimethylimidazole-4-carbonyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCc1ncn(C)c1C(=O)N1CC[C@@]23OC[C@@H](c4ccccc4)N2C(=O)C[C@@H]13
InChIInChI=1S/C20H22N4O3/c1-13-18(22(2)12-21-13)19(26)23-9-8-20-16(23)10-17(25)24(20)15(11-27-20)14-6-4-3-5-7-14/h3-7,12,15-16H,8-11H2,1-2H3/t15-,16+,20-/m0/s1
InChIKeyTVMKFJCAFSFUHP-YRNRMSPPSA-N
MW366.42 g/mol
LogP1.64
Rot. Bonds2

About (1S,4R,8R)-9-(3,5-dimethylimidazole-4-carbonyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

(1S,4R,8R)-9-(3,5-dimethylimidazole-4-carbonyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 154822397) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is (1S,4R,8R)-9-(3,5-dimethylimidazole-4-carbonyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,4R,8R)-9-(3,5-dimethylimidazole-4-carbonyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID154822397
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name(1S,4R,8R)-9-(3,5-dimethylimidazole-4-carbonyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCc1ncn(C)c1C(=O)N1CC[C@@]23OC[C@@H](c4ccccc4)N2C(=O)C[C@@H]13
InChIInChI=1S/C20H22N4O3/c1-13-18(22(2)12-21-13)19(26)23-9-8-20-16(23)10-17(25)24(20)15(11-27-20)14-6-4-3-5-7-14/h3-7,12,15-16H,8-11H2,1-2H3/t15-,16+,20-/m0/s1
InChIKeyTVMKFJCAFSFUHP-YRNRMSPPSA-N
XLogP1.64
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,4R,8R)-9-(2-amino-4-methylpyrimidine-5-carbonyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155494196
(1S,4R,8R)-9-benzoyl-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155502770
(1S,4R,8R)-9-(1-methylindole-3-carbonyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155506694
(1S,4R,8R)-9-(4-hydroxy-3-methoxybenzoyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154822926
(1S,4R,8R)-9-(1-cyclopropylpyrrole-2-carbonyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155493534
(1S,4R,8R)-9-(4-fluoro-3-methoxybenzoyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154817569
(1S,4R,8R)-9-[2-(difluoromethoxy)benzoyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154818065
(1S,4R,8R)-9-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155501133
(1S,4R,8R)-9-(2-cyclohexylacetyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154822712
(1S,4R,8R)-4-phenyl-9-(2-phenylmethoxyacetyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154816810
(1S,4R,8R)-9-[2-(2-chloro-6-fluorophenyl)acetyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154824002
(1S,4R,8R)-9-[2-(1,2-benzoxazol-3-yl)acetyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155502686

Frequently Asked Questions

What is the IUPAC name of (1S,4R,8R)-9-(3,5-dimethylimidazole-4-carbonyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,4R,8R)-9-(3,5-dimethylimidazole-4-carbonyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 154822397) is (1S,4R,8R)-9-(3,5-dimethylimidazole-4-carbonyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for (1S,4R,8R)-9-(3,5-dimethylimidazole-4-carbonyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,4R,8R)-9-(3,5-dimethylimidazole-4-carbonyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is Cc1ncn(C)c1C(=O)N1CC[C@@]23OC[C@@H](c4ccccc4)N2C(=O)C[C@@H]13.
What is the InChIKey of (1S,4R,8R)-9-(3,5-dimethylimidazole-4-carbonyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is TVMKFJCAFSFUHP-YRNRMSPPSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-13-18(22(2)12-21-13)19(26)23-9-8-20-16(23)10-17(25)24(20)15(11-27-20)14-6-4-3-5-7-14/h3-7,12,15-16H,8-11H2,1-2H3/t15-,16+,20-/m0/s1.
What are the key properties of (1S,4R,8R)-9-(3,5-dimethylimidazole-4-carbonyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,4R,8R)-9-(3,5-dimethylimidazole-4-carbonyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 366.42 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,8R)-9-(3,5-dimethylimidazole-4-carbonyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 154822397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).