(17S,18S)-12-[(5-fluoro-2-pyridinyl)methyl]-18-methoxy-9-oxa-1,12-diazatricyclo[15.4.0.03,8]henicosa-3,5,7-trien-2-one

C25H32FN3O3 — CID 175657973

IUPAC(17S,18S)-12-[(5-fluoro-2-pyridinyl)methyl]-18-methoxy-9-oxa-1,12-diazatricyclo[15.4.0.03,8]henicosa-3,5,7-trien-2-one
SMILESCO[C@H]1CCCN2C(=O)c3ccccc3OCCN(Cc3ccc(F)cn3)CCCC[C@@H]12
InChIInChI=1S/C25H32FN3O3/c1-31-24-10-6-14-29-22(24)8-4-5-13-28(18-20-12-11-19(26)17-27-20)15-16-32-23-9-3-2-7-21(23)25(29)30/h2-3,7,9,11-12,17,22,24H,4-6,8,10,13-16,18H2,1H3/t22-,24-/m0/s1
InChIKeyVWFVEZVWFABXLU-UPVQGACJSA-N
MW441.55 g/mol
LogP3.91
Rot. Bonds3

About (17S,18S)-12-[(5-fluoro-2-pyridinyl)methyl]-18-methoxy-9-oxa-1,12-diazatricyclo[15.4.0.03,8]henicosa-3,5,7-trien-2-one

(17S,18S)-12-[(5-fluoro-2-pyridinyl)methyl]-18-methoxy-9-oxa-1,12-diazatricyclo[15.4.0.03,8]henicosa-3,5,7-trien-2-one (PubChem CID 175657973) has the molecular formula C25H32FN3O3 and a molecular weight of 441.55 g/mol. Its IUPAC name is (17S,18S)-12-[(5-fluoro-2-pyridinyl)methyl]-18-methoxy-9-oxa-1,12-diazatricyclo[15.4.0.03,8]henicosa-3,5,7-trien-2-one.

Molecular Properties

Compound Name(17S,18S)-12-[(5-fluoro-2-pyridinyl)methyl]-18-methoxy-9-oxa-1,12-diazatricyclo[15.4.0.03,8]henicosa-3,5,7-trien-2-one
PubChem CID175657973
Molecular FormulaC25H32FN3O3
Molecular Weight441.55 g/mol
Exact Mass441.24
IUPAC Name(17S,18S)-12-[(5-fluoro-2-pyridinyl)methyl]-18-methoxy-9-oxa-1,12-diazatricyclo[15.4.0.03,8]henicosa-3,5,7-trien-2-one
SMILESCO[C@H]1CCCN2C(=O)c3ccccc3OCCN(Cc3ccc(F)cn3)CCCC[C@@H]12
InChIInChI=1S/C25H32FN3O3/c1-31-24-10-6-14-29-22(24)8-4-5-13-28(18-20-12-11-19(26)17-27-20)15-16-32-23-9-3-2-7-21(23)25(29)30/h2-3,7,9,11-12,17,22,24H,4-6,8,10,13-16,18H2,1H3/t22-,24-/m0/s1
InChIKeyVWFVEZVWFABXLU-UPVQGACJSA-N
XLogP3.91
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (17S,18S)-12-[(5-fluoro-2-pyridinyl)methyl]-18-methoxy-9-oxa-1,12-diazatricyclo[15.4.0.03,8]henicosa-3,5,7-trien-2-one with MolForge

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Related Compounds

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CID 171689167
(17R,18S)-12-[(1,5-dimethylpyrazol-4-yl)methyl]-18-methoxy-9-oxa-1,12-diazatricyclo[15.3.1.03,8]henicosa-3,5,7-trien-2-one
CID 171689151
(17R,18S)-18-methoxy-12-[(5-methyl-1-propylpyrazol-4-yl)methyl]-9-oxa-1,12-diazatricyclo[15.3.1.03,8]henicosa-3,5,7-trien-2-one
CID 171700660
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(7S)-1'-[(2-fluorophenyl)methyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one
CID 133066320
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(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

Frequently Asked Questions

What is the IUPAC name of (17S,18S)-12-[(5-fluoro-2-pyridinyl)methyl]-18-methoxy-9-oxa-1,12-diazatricyclo[15.4.0.03,8]henicosa-3,5,7-trien-2-one?
The IUPAC name of (17S,18S)-12-[(5-fluoro-2-pyridinyl)methyl]-18-methoxy-9-oxa-1,12-diazatricyclo[15.4.0.03,8]henicosa-3,5,7-trien-2-one (CID 175657973) is (17S,18S)-12-[(5-fluoro-2-pyridinyl)methyl]-18-methoxy-9-oxa-1,12-diazatricyclo[15.4.0.03,8]henicosa-3,5,7-trien-2-one.
What is the SMILES notation for (17S,18S)-12-[(5-fluoro-2-pyridinyl)methyl]-18-methoxy-9-oxa-1,12-diazatricyclo[15.4.0.03,8]henicosa-3,5,7-trien-2-one?
The canonical SMILES for (17S,18S)-12-[(5-fluoro-2-pyridinyl)methyl]-18-methoxy-9-oxa-1,12-diazatricyclo[15.4.0.03,8]henicosa-3,5,7-trien-2-one is CO[C@H]1CCCN2C(=O)c3ccccc3OCCN(Cc3ccc(F)cn3)CCCC[C@@H]12.
What is the InChIKey of (17S,18S)-12-[(5-fluoro-2-pyridinyl)methyl]-18-methoxy-9-oxa-1,12-diazatricyclo[15.4.0.03,8]henicosa-3,5,7-trien-2-one?
The InChIKey is VWFVEZVWFABXLU-UPVQGACJSA-N. The full InChI is InChI=1S/C25H32FN3O3/c1-31-24-10-6-14-29-22(24)8-4-5-13-28(18-20-12-11-19(26)17-27-20)15-16-32-23-9-3-2-7-21(23)25(29)30/h2-3,7,9,11-12,17,22,24H,4-6,8,10,13-16,18H2,1H3/t22-,24-/m0/s1.
What are the key properties of (17S,18S)-12-[(5-fluoro-2-pyridinyl)methyl]-18-methoxy-9-oxa-1,12-diazatricyclo[15.4.0.03,8]henicosa-3,5,7-trien-2-one?
(17S,18S)-12-[(5-fluoro-2-pyridinyl)methyl]-18-methoxy-9-oxa-1,12-diazatricyclo[15.4.0.03,8]henicosa-3,5,7-trien-2-one has a molecular weight of 441.55 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (17S,18S)-12-[(5-fluoro-2-pyridinyl)methyl]-18-methoxy-9-oxa-1,12-diazatricyclo[15.4.0.03,8]henicosa-3,5,7-trien-2-one is sourced from PubChem (CID 175657973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).