1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-3-(5-thiophen-2-ylfuran-2-yl)propan-1-one

C19H20N4O3S — CID 118794992

IUPAC1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-3-(5-thiophen-2-ylfuran-2-yl)propan-1-one
SMILESO=C(CCc1ccc(-c2cccs2)o1)N1CC[C@@H]2OCc3cnnn3[C@H]2C1
InChIInChI=1S/C19H20N4O3S/c24-19(6-4-14-3-5-17(26-14)18-2-1-9-27-18)22-8-7-16-15(11-22)23-13(12-25-16)10-20-21-23/h1-3,5,9-10,15-16H,4,6-8,11-12H2/t15-,16-/m0/s1
InChIKeyUQIMIRVOAKPTTL-HOTGVXAUSA-N
MW384.46 g/mol
LogP2.90
Rot. Bonds4

About 1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-3-(5-thiophen-2-ylfuran-2-yl)propan-1-one

1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-3-(5-thiophen-2-ylfuran-2-yl)propan-1-one (PubChem CID 118794992) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is 1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-3-(5-thiophen-2-ylfuran-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-3-(5-thiophen-2-ylfuran-2-yl)propan-1-one
PubChem CID118794992
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Name1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-3-(5-thiophen-2-ylfuran-2-yl)propan-1-one
SMILESO=C(CCc1ccc(-c2cccs2)o1)N1CC[C@@H]2OCc3cnnn3[C@H]2C1
InChIInChI=1S/C19H20N4O3S/c24-19(6-4-14-3-5-17(26-14)18-2-1-9-27-18)22-8-7-16-15(11-22)23-13(12-25-16)10-20-21-23/h1-3,5,9-10,15-16H,4,6-8,11-12H2/t15-,16-/m0/s1
InChIKeyUQIMIRVOAKPTTL-HOTGVXAUSA-N
XLogP2.90
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-3-(5-thiophen-2-ylfuran-2-yl)propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

3-(2-fluorophenyl)-1-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]propan-1-one
CID 118766222
3-(4-methyl-1,3-thiazol-5-yl)-1-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]propan-1-one
CID 118765558
[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
CID 118789702
1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 118765407
1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 118784290
1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-3-(5-thiophen-2-ylfuran-2-yl)propan-1-one
CID 70718616
3-[4-(dimethylamino)phenyl]-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]propan-1-one
CID 118785758
1,1-dimethyl-3-[2-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-2-oxoethyl]urea
CID 118766130
3-methyl-5-[2-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione
CID 118790380
1-[2-(oxolan-3-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-3-(5-thiophen-2-ylfuran-2-yl)propan-1-one
CID 169415555
1-(2-oxa-9-azaspiro[4.5]decan-9-yl)-3-(5-thiophen-2-ylfuran-2-yl)propan-1-one
CID 72874083
N,N-dimethyl-4-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-12-carbonyl]piperidine-1-carboxamide
CID 118784549

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-3-(5-thiophen-2-ylfuran-2-yl)propan-1-one?
The IUPAC name of 1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-3-(5-thiophen-2-ylfuran-2-yl)propan-1-one (CID 118794992) is 1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-3-(5-thiophen-2-ylfuran-2-yl)propan-1-one.
What is the SMILES notation for 1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-3-(5-thiophen-2-ylfuran-2-yl)propan-1-one?
The canonical SMILES for 1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-3-(5-thiophen-2-ylfuran-2-yl)propan-1-one is O=C(CCc1ccc(-c2cccs2)o1)N1CC[C@@H]2OCc3cnnn3[C@H]2C1.
What is the InChIKey of 1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-3-(5-thiophen-2-ylfuran-2-yl)propan-1-one?
The InChIKey is UQIMIRVOAKPTTL-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H20N4O3S/c24-19(6-4-14-3-5-17(26-14)18-2-1-9-27-18)22-8-7-16-15(11-22)23-13(12-25-16)10-20-21-23/h1-3,5,9-10,15-16H,4,6-8,11-12H2/t15-,16-/m0/s1.
What are the key properties of 1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-3-(5-thiophen-2-ylfuran-2-yl)propan-1-one?
1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-3-(5-thiophen-2-ylfuran-2-yl)propan-1-one has a molecular weight of 384.46 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-3-(5-thiophen-2-ylfuran-2-yl)propan-1-one is sourced from PubChem (CID 118794992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).