(7S,8S)-7-methoxy-13-(1,3-thiazol-4-ylmethyl)-16-oxa-3,13-diazatricyclo[15.3.1.03,8]henicosa-1(21),17,19-trien-2-one

C23H31N3O3S — CID 171689167

IUPAC(7S,8S)-7-methoxy-13-(1,3-thiazol-4-ylmethyl)-16-oxa-3,13-diazatricyclo[15.3.1.03,8]henicosa-1(21),17,19-trien-2-one
SMILESCO[C@H]1CCCN2C(=O)c3cccc(c3)OCCN(Cc3cscn3)CCCC[C@@H]12
InChIInChI=1S/C23H31N3O3S/c1-28-22-9-5-11-26-21(22)8-2-3-10-25(15-19-16-30-17-24-19)12-13-29-20-7-4-6-18(14-20)23(26)27/h4,6-7,14,16-17,21-22H,2-3,5,8-13,15H2,1H3/t21-,22-/m0/s1
InChIKeyFDRMBFMUSLXLIQ-VXKWHMMOSA-N
MW429.59 g/mol
LogP3.83
Rot. Bonds3

About (7S,8S)-7-methoxy-13-(1,3-thiazol-4-ylmethyl)-16-oxa-3,13-diazatricyclo[15.3.1.03,8]henicosa-1(21),17,19-trien-2-one

(7S,8S)-7-methoxy-13-(1,3-thiazol-4-ylmethyl)-16-oxa-3,13-diazatricyclo[15.3.1.03,8]henicosa-1(21),17,19-trien-2-one (PubChem CID 171689167) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is (7S,8S)-7-methoxy-13-(1,3-thiazol-4-ylmethyl)-16-oxa-3,13-diazatricyclo[15.3.1.03,8]henicosa-1(21),17,19-trien-2-one.

Molecular Properties

Compound Name(7S,8S)-7-methoxy-13-(1,3-thiazol-4-ylmethyl)-16-oxa-3,13-diazatricyclo[15.3.1.03,8]henicosa-1(21),17,19-trien-2-one
PubChem CID171689167
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC Name(7S,8S)-7-methoxy-13-(1,3-thiazol-4-ylmethyl)-16-oxa-3,13-diazatricyclo[15.3.1.03,8]henicosa-1(21),17,19-trien-2-one
SMILESCO[C@H]1CCCN2C(=O)c3cccc(c3)OCCN(Cc3cscn3)CCCC[C@@H]12
InChIInChI=1S/C23H31N3O3S/c1-28-22-9-5-11-26-21(22)8-2-3-10-25(15-19-16-30-17-24-19)12-13-29-20-7-4-6-18(14-20)23(26)27/h4,6-7,14,16-17,21-22H,2-3,5,8-13,15H2,1H3/t21-,22-/m0/s1
InChIKeyFDRMBFMUSLXLIQ-VXKWHMMOSA-N
XLogP3.83
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 175657973
(16R,17S)-11-[(2,6-difluorophenyl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one
CID 171700681
(16R,17S)-11-[(4-chlorophenyl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one
CID 171700694
(16R,17S)-17-methoxy-11-[(2-propan-2-ylpyrazol-3-yl)methyl]-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one
CID 171689211
(16R,17S)-11-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one
CID 171689160
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N-(2-aminoethyl)-1-(1,3-thiazol-4-ylmethyl)piperidine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (7S,8S)-7-methoxy-13-(1,3-thiazol-4-ylmethyl)-16-oxa-3,13-diazatricyclo[15.3.1.03,8]henicosa-1(21),17,19-trien-2-one?
The IUPAC name of (7S,8S)-7-methoxy-13-(1,3-thiazol-4-ylmethyl)-16-oxa-3,13-diazatricyclo[15.3.1.03,8]henicosa-1(21),17,19-trien-2-one (CID 171689167) is (7S,8S)-7-methoxy-13-(1,3-thiazol-4-ylmethyl)-16-oxa-3,13-diazatricyclo[15.3.1.03,8]henicosa-1(21),17,19-trien-2-one.
What is the SMILES notation for (7S,8S)-7-methoxy-13-(1,3-thiazol-4-ylmethyl)-16-oxa-3,13-diazatricyclo[15.3.1.03,8]henicosa-1(21),17,19-trien-2-one?
The canonical SMILES for (7S,8S)-7-methoxy-13-(1,3-thiazol-4-ylmethyl)-16-oxa-3,13-diazatricyclo[15.3.1.03,8]henicosa-1(21),17,19-trien-2-one is CO[C@H]1CCCN2C(=O)c3cccc(c3)OCCN(Cc3cscn3)CCCC[C@@H]12.
What is the InChIKey of (7S,8S)-7-methoxy-13-(1,3-thiazol-4-ylmethyl)-16-oxa-3,13-diazatricyclo[15.3.1.03,8]henicosa-1(21),17,19-trien-2-one?
The InChIKey is FDRMBFMUSLXLIQ-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-28-22-9-5-11-26-21(22)8-2-3-10-25(15-19-16-30-17-24-19)12-13-29-20-7-4-6-18(14-20)23(26)27/h4,6-7,14,16-17,21-22H,2-3,5,8-13,15H2,1H3/t21-,22-/m0/s1.
What are the key properties of (7S,8S)-7-methoxy-13-(1,3-thiazol-4-ylmethyl)-16-oxa-3,13-diazatricyclo[15.3.1.03,8]henicosa-1(21),17,19-trien-2-one?
(7S,8S)-7-methoxy-13-(1,3-thiazol-4-ylmethyl)-16-oxa-3,13-diazatricyclo[15.3.1.03,8]henicosa-1(21),17,19-trien-2-one has a molecular weight of 429.59 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8S)-7-methoxy-13-(1,3-thiazol-4-ylmethyl)-16-oxa-3,13-diazatricyclo[15.3.1.03,8]henicosa-1(21),17,19-trien-2-one is sourced from PubChem (CID 171689167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).