(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

C22H27N3O4 — CID 155987392

IUPAC(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
SMILESCc1cc(C(=O)N2CC[C@H]3NC(=O)c4ccccc4OCCCCC[C@H]3C2)on1
InChIInChI=1S/C22H27N3O4/c1-15-13-20(29-24-15)22(27)25-11-10-18-16(14-25)7-3-2-6-12-28-19-9-5-4-8-17(19)21(26)23-18/h4-5,8-9,13,16,18H,2-3,6-7,10-12,14H2,1H3,(H,23,26)/t16-,18+/m0/s1
InChIKeyLBRZIFJDVCMGDT-FUHWJXTLSA-N
MW397.48 g/mol
LogP3.20
Rot. Bonds1

About (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

(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 (PubChem CID 155987392) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155987392
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name(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
SMILESCc1cc(C(=O)N2CC[C@H]3NC(=O)c4ccccc4OCCCCC[C@H]3C2)on1
InChIInChI=1S/C22H27N3O4/c1-15-13-20(29-24-15)22(27)25-11-10-18-16(14-25)7-3-2-6-12-28-19-9-5-4-8-17(19)21(26)23-18/h4-5,8-9,13,16,18H,2-3,6-7,10-12,14H2,1H3,(H,23,26)/t16-,18+/m0/s1
InChIKeyLBRZIFJDVCMGDT-FUHWJXTLSA-N
XLogP3.20
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 ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Gsk481
CID 90351311
N-[(5-methyl-3-phenyl-4-isoxazolyl)methyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
CID 2738154
1-[4-[(3,5-Dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]piperidine-4-carboxamide
CID 4789023
4-[5-(2-Methoxyphenyl)-1,2-oxazole-3-carbonyl]morpholine
CID 22427430
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(4-methylcyclohexyl)benzamide
CID 24818340
3-(2-fluorophenyl)-N-[3-(morpholin-4-yl)propyl]-1,2-oxazole-5-carboxamide
CID 17096081
[2-[(3,5-Dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 25163087
1-[(1S,2R,4R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[2-methoxy-4-(3-methylisoxazol-5-yl)phenyl]ethane-1,2-dione
CID 44189151
N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
CID 56639666
5-benzyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide
CID 124180534
US10689357, Example 16
CID 146249075
N-[[(3R)-1-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]pyrrolidin-3-yl]methyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide
CID 153635907

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(C(=O)N2CC[C@H]3NC(=O)c4ccccc4OCCCCC[C@H]3C2)on1.
What is the InChIKey of (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?
The InChIKey is LBRZIFJDVCMGDT-FUHWJXTLSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-15-13-20(29-24-15)22(27)25-11-10-18-16(14-25)7-3-2-6-12-28-19-9-5-4-8-17(19)21(26)23-18/h4-5,8-9,13,16,18H,2-3,6-7,10-12,14H2,1H3,(H,23,26)/t16-,18+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 397.48 g/mol, XLogP of 3.20, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155987392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).