(1R,13E,16S)-18-(pyridine-4-carbonyl)-10-oxa-2,18-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one

C23H25N3O3 — CID 155902604

IUPAC(1R,13E,16S)-18-(pyridine-4-carbonyl)-10-oxa-2,18-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one
SMILESO=C1N[C@@H]2CCN(C(=O)c3ccncc3)C[C@@H]2C/C=C/CCOc2ccccc21
InChIInChI=1S/C23H25N3O3/c27-22-19-7-3-4-8-21(19)29-15-5-1-2-6-18-16-26(14-11-20(18)25-22)23(28)17-9-12-24-13-10-17/h1-4,7-10,12-13,18,20H,5-6,11,14-16H2,(H,25,27)/b2-1+/t18-,20+/m0/s1
InChIKeyOAUPYAJLPHJTIP-STCBMFRASA-N
MW391.47 g/mol
LogP3.07
Rot. Bonds1

About (1R,13E,16S)-18-(pyridine-4-carbonyl)-10-oxa-2,18-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one

(1R,13E,16S)-18-(pyridine-4-carbonyl)-10-oxa-2,18-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one (PubChem CID 155902604) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is (1R,13E,16S)-18-(pyridine-4-carbonyl)-10-oxa-2,18-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one.

Molecular Properties

Compound Name(1R,13E,16S)-18-(pyridine-4-carbonyl)-10-oxa-2,18-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one
PubChem CID155902604
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name(1R,13E,16S)-18-(pyridine-4-carbonyl)-10-oxa-2,18-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one
SMILESO=C1N[C@@H]2CCN(C(=O)c3ccncc3)C[C@@H]2C/C=C/CCOc2ccccc21
InChIInChI=1S/C23H25N3O3/c27-22-19-7-3-4-8-21(19)29-15-5-1-2-6-18-16-26(14-11-20(18)25-22)23(28)17-9-12-24-13-10-17/h1-4,7-10,12-13,18,20H,5-6,11,14-16H2,(H,25,27)/b2-1+/t18-,20+/m0/s1
InChIKeyOAUPYAJLPHJTIP-STCBMFRASA-N
XLogP3.07
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,13E,16S)-18-(pyridine-4-carbonyl)-10-oxa-2,18-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one with MolForge

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Related Compounds

(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
(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
(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
[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-pyridin-4-ylmethanone
CID 56864691
(6R,11S,13E)-9-[3-(1,2,4-triazol-4-yl)benzoyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one
CID 110063452
(4R,12Z)-1'-(pyridine-4-carbonyl)spiro[2-oxa-8,15-diazatricyclo[15.4.0.04,8]henicosa-1(21),12,17,19-tetraene-10,4'-piperidine]-9,16-dione
CID 110153235
(3-hydroxypyrrolidin-1-yl)-pyridin-4-ylmethanone
CID 62917595
2-(pyridine-4-carbonyl)isoindole-1,3-dione
CID 156600138
tert-butyl 4-(13-oxo-2,5-dioxa-8,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl)piperidine-1-carboxylate
CID 175661625
(10S,12E)-8-oxo-16-oxa-9,20,21-triazatricyclo[15.3.1.02,7]henicosa-1(20),2,4,6,12,17(21),18-heptaene-10-carbaldehyde
CID 155409419
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
[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-pyridin-4-ylmethanone
CID 97031337

Frequently Asked Questions

What is the IUPAC name of (1R,13E,16S)-18-(pyridine-4-carbonyl)-10-oxa-2,18-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one?
The IUPAC name of (1R,13E,16S)-18-(pyridine-4-carbonyl)-10-oxa-2,18-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one (CID 155902604) is (1R,13E,16S)-18-(pyridine-4-carbonyl)-10-oxa-2,18-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one.
What is the SMILES notation for (1R,13E,16S)-18-(pyridine-4-carbonyl)-10-oxa-2,18-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one?
The canonical SMILES for (1R,13E,16S)-18-(pyridine-4-carbonyl)-10-oxa-2,18-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one is O=C1N[C@@H]2CCN(C(=O)c3ccncc3)C[C@@H]2C/C=C/CCOc2ccccc21.
What is the InChIKey of (1R,13E,16S)-18-(pyridine-4-carbonyl)-10-oxa-2,18-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one?
The InChIKey is OAUPYAJLPHJTIP-STCBMFRASA-N. The full InChI is InChI=1S/C23H25N3O3/c27-22-19-7-3-4-8-21(19)29-15-5-1-2-6-18-16-26(14-11-20(18)25-22)23(28)17-9-12-24-13-10-17/h1-4,7-10,12-13,18,20H,5-6,11,14-16H2,(H,25,27)/b2-1+/t18-,20+/m0/s1.
What are the key properties of (1R,13E,16S)-18-(pyridine-4-carbonyl)-10-oxa-2,18-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one?
(1R,13E,16S)-18-(pyridine-4-carbonyl)-10-oxa-2,18-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one has a molecular weight of 391.47 g/mol, XLogP of 3.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,13E,16S)-18-(pyridine-4-carbonyl)-10-oxa-2,18-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one is sourced from PubChem (CID 155902604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).