methyl 6-fluoro-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-3-carboxylate

C18H18FN5O3 — CID 137104324

IUPACmethyl 6-fluoro-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-3-carboxylate
SMILESCOC(=O)C1Nc2ccn3ncc(c3n2)CNCCOc2ccc(F)cc21
InChIInChI=1S/C18H18FN5O3/c1-26-18(25)16-13-8-12(19)2-3-14(13)27-7-5-20-9-11-10-21-24-6-4-15(22-16)23-17(11)24/h2-4,6,8,10,16,20H,5,7,9H2,1H3,(H,22,23)
InChIKeyHHOHKNUYBSJZBJ-UHFFFAOYSA-N
MW371.37 g/mol
LogP1.68
Rot. Bonds1

About methyl 6-fluoro-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-3-carboxylate

methyl 6-fluoro-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-3-carboxylate (PubChem CID 137104324) has the molecular formula C18H18FN5O3 and a molecular weight of 371.37 g/mol. Its IUPAC name is methyl 6-fluoro-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-fluoro-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-3-carboxylate
PubChem CID137104324
Molecular FormulaC18H18FN5O3
Molecular Weight371.37 g/mol
Exact Mass371.14
IUPAC Namemethyl 6-fluoro-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-3-carboxylate
SMILESCOC(=O)C1Nc2ccn3ncc(c3n2)CNCCOc2ccc(F)cc21
InChIInChI=1S/C18H18FN5O3/c1-26-18(25)16-13-8-12(19)2-3-14(13)27-7-5-20-9-11-10-21-24-6-4-15(22-16)23-17(11)24/h2-4,6,8,10,16,20H,5,7,9H2,1H3,(H,22,23)
InChIKeyHHOHKNUYBSJZBJ-UHFFFAOYSA-N
XLogP1.68
TPSA89.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 6-fluoro-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-fluoro-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-3-carboxylate?
The IUPAC name of methyl 6-fluoro-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-3-carboxylate (CID 137104324) is methyl 6-fluoro-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-3-carboxylate.
What is the SMILES notation for methyl 6-fluoro-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-3-carboxylate?
The canonical SMILES for methyl 6-fluoro-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-3-carboxylate is COC(=O)C1Nc2ccn3ncc(c3n2)CNCCOc2ccc(F)cc21.
What is the InChIKey of methyl 6-fluoro-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-3-carboxylate?
The InChIKey is HHOHKNUYBSJZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O3/c1-26-18(25)16-13-8-12(19)2-3-14(13)27-7-5-20-9-11-10-21-24-6-4-15(22-16)23-17(11)24/h2-4,6,8,10,16,20H,5,7,9H2,1H3,(H,22,23).
What are the key properties of methyl 6-fluoro-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-3-carboxylate?
methyl 6-fluoro-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-3-carboxylate has a molecular weight of 371.37 g/mol, XLogP of 1.68, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-fluoro-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-3-carboxylate is sourced from PubChem (CID 137104324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).