(1S,16S)-17-(4-methyl-1,3-oxazole-5-carbonyl)-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8-trien-3-one

C22H27N3O4 — CID 110063362

IUPAC(1S,16S)-17-(4-methyl-1,3-oxazole-5-carbonyl)-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8-trien-3-one
SMILESCc1ncoc1C(=O)N1CCC[C@@H]2NC(=O)c3ccccc3OCCCCC[C@@H]21
InChIInChI=1S/C22H27N3O4/c1-15-20(29-14-23-15)22(27)25-12-7-9-17-18(25)10-3-2-6-13-28-19-11-5-4-8-16(19)21(26)24-17/h4-5,8,11,14,17-18H,2-3,6-7,9-10,12-13H2,1H3,(H,24,26)/t17-,18-/m0/s1
InChIKeyCVBYDGKEQRQASY-ROUUACIJSA-N
MW397.48 g/mol
LogP3.34
Rot. Bonds1

About (1S,16S)-17-(4-methyl-1,3-oxazole-5-carbonyl)-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8-trien-3-one

(1S,16S)-17-(4-methyl-1,3-oxazole-5-carbonyl)-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8-trien-3-one (PubChem CID 110063362) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is (1S,16S)-17-(4-methyl-1,3-oxazole-5-carbonyl)-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8-trien-3-one.

Molecular Properties

Compound Name(1S,16S)-17-(4-methyl-1,3-oxazole-5-carbonyl)-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8-trien-3-one
PubChem CID110063362
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name(1S,16S)-17-(4-methyl-1,3-oxazole-5-carbonyl)-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8-trien-3-one
SMILESCc1ncoc1C(=O)N1CCC[C@@H]2NC(=O)c3ccccc3OCCCCC[C@@H]21
InChIInChI=1S/C22H27N3O4/c1-15-20(29-14-23-15)22(27)25-12-7-9-17-18(25)10-3-2-6-13-28-19-11-5-4-8-16(19)21(26)24-17/h4-5,8,11,14,17-18H,2-3,6-7,9-10,12-13H2,1H3,(H,24,26)/t17-,18-/m0/s1
InChIKeyCVBYDGKEQRQASY-ROUUACIJSA-N
XLogP3.34
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,16S)-17-(4-methyl-1,3-oxazole-5-carbonyl)-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8-trien-3-one with MolForge

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Related Compounds

(1R,16S)-18-(4-methyl-1,3-oxazole-5-carbonyl)-10-oxa-2,18-diazatricyclo[14.4.0.04,9]icosa-4,6,8-trien-3-one
CID 110063473
N-[4-[(1S,16S)-3-oxo-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8-triene-17-carbonyl]-2-pyridinyl]acetamide
CID 155984568
(1S,13E,16S)-17-(2-methyl-1,3-thiazole-4-carbonyl)-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one
CID 110063279
(1S,13E,16S)-17-(2-methoxypyridine-3-carbonyl)-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one
CID 133072558
(1R,16S)-18-(3-methyl-1,2-oxazole-5-carbonyl)-10-oxa-2,18-diazatricyclo[14.4.0.04,9]icosa-4,6,8-trien-3-one
CID 155987392
(1S,13E,16S)-17-[2-(2-oxopyrimidin-1-yl)acetyl]-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one
CID 133072577
methyl (2R)-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine-2-carboxylate
CID 79833950
[(1R,10R,12R,16R)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 110144207
ethyl 1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine-2-carboxylate
CID 79487941
(1R,16R)-2-methyl-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8-trien-3-one
CID 155901497
1-[2-[(1S,16S)-2-methyl-3-oxo-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8-trien-17-yl]-2-oxoethyl]pyrimidine-2,4-dione
CID 110063439
1'-(4-methyl-1,3-oxazole-5-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one
CID 164698644

Frequently Asked Questions

What is the IUPAC name of (1S,16S)-17-(4-methyl-1,3-oxazole-5-carbonyl)-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8-trien-3-one?
The IUPAC name of (1S,16S)-17-(4-methyl-1,3-oxazole-5-carbonyl)-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8-trien-3-one (CID 110063362) is (1S,16S)-17-(4-methyl-1,3-oxazole-5-carbonyl)-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8-trien-3-one.
What is the SMILES notation for (1S,16S)-17-(4-methyl-1,3-oxazole-5-carbonyl)-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8-trien-3-one?
The canonical SMILES for (1S,16S)-17-(4-methyl-1,3-oxazole-5-carbonyl)-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8-trien-3-one is Cc1ncoc1C(=O)N1CCC[C@@H]2NC(=O)c3ccccc3OCCCCC[C@@H]21.
What is the InChIKey of (1S,16S)-17-(4-methyl-1,3-oxazole-5-carbonyl)-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8-trien-3-one?
The InChIKey is CVBYDGKEQRQASY-ROUUACIJSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-15-20(29-14-23-15)22(27)25-12-7-9-17-18(25)10-3-2-6-13-28-19-11-5-4-8-16(19)21(26)24-17/h4-5,8,11,14,17-18H,2-3,6-7,9-10,12-13H2,1H3,(H,24,26)/t17-,18-/m0/s1.
What are the key properties of (1S,16S)-17-(4-methyl-1,3-oxazole-5-carbonyl)-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8-trien-3-one?
(1S,16S)-17-(4-methyl-1,3-oxazole-5-carbonyl)-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8-trien-3-one has a molecular weight of 397.48 g/mol, XLogP of 3.34, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,16S)-17-(4-methyl-1,3-oxazole-5-carbonyl)-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8-trien-3-one is sourced from PubChem (CID 110063362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).