6-fluoro-3-propan-2-yl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1,4(9),5,7,15(22),19-hexaen-14-one

C18H21FN6O2 — CID 146554650

IUPAC6-fluoro-3-propan-2-yl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1,4(9),5,7,15(22),19-hexaen-14-one
SMILESCC(C)C1/N=C2/C=CN3NCC(=C3N2)C(=O)NCCOc2ncc(F)cc21
InChIInChI=1S/C18H21FN6O2/c1-10(2)15-12-7-11(19)8-21-18(12)27-6-4-20-17(26)13-9-22-25-5-3-14(23-15)24-16(13)25/h3,5,7-8,10,15,22H,4,6,9H2,1-2H3,(H,20,26)(H,23,24)
InChIKeyJPDUNVVWJCBKBB-UHFFFAOYSA-N
MW372.40 g/mol
LogP0.97
Rot. Bonds1

About 6-fluoro-3-propan-2-yl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1,4(9),5,7,15(22),19-hexaen-14-one

6-fluoro-3-propan-2-yl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1,4(9),5,7,15(22),19-hexaen-14-one (PubChem CID 146554650) has the molecular formula C18H21FN6O2 and a molecular weight of 372.40 g/mol. Its IUPAC name is 6-fluoro-3-propan-2-yl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1,4(9),5,7,15(22),19-hexaen-14-one.

Molecular Properties

Compound Name6-fluoro-3-propan-2-yl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1,4(9),5,7,15(22),19-hexaen-14-one
PubChem CID146554650
Molecular FormulaC18H21FN6O2
Molecular Weight372.40 g/mol
Exact Mass372.17
IUPAC Name6-fluoro-3-propan-2-yl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1,4(9),5,7,15(22),19-hexaen-14-one
SMILESCC(C)C1/N=C2/C=CN3NCC(=C3N2)C(=O)NCCOc2ncc(F)cc21
InChIInChI=1S/C18H21FN6O2/c1-10(2)15-12-7-11(19)8-21-18(12)27-6-4-20-17(26)13-9-22-25-5-3-14(23-15)24-16(13)25/h3,5,7-8,10,15,22H,4,6,9H2,1-2H3,(H,20,26)(H,23,24)
InChIKeyJPDUNVVWJCBKBB-UHFFFAOYSA-N
XLogP0.97
TPSA90.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-fluoro-3-propan-2-yl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1,4(9),5,7,15(22),19-hexaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-propan-2-yl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1,4(9),5,7,15(22),19-hexaen-14-one?
The IUPAC name of 6-fluoro-3-propan-2-yl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1,4(9),5,7,15(22),19-hexaen-14-one (CID 146554650) is 6-fluoro-3-propan-2-yl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1,4(9),5,7,15(22),19-hexaen-14-one.
What is the SMILES notation for 6-fluoro-3-propan-2-yl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1,4(9),5,7,15(22),19-hexaen-14-one?
The canonical SMILES for 6-fluoro-3-propan-2-yl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1,4(9),5,7,15(22),19-hexaen-14-one is CC(C)C1/N=C2/C=CN3NCC(=C3N2)C(=O)NCCOc2ncc(F)cc21.
What is the InChIKey of 6-fluoro-3-propan-2-yl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1,4(9),5,7,15(22),19-hexaen-14-one?
The InChIKey is JPDUNVVWJCBKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN6O2/c1-10(2)15-12-7-11(19)8-21-18(12)27-6-4-20-17(26)13-9-22-25-5-3-14(23-15)24-16(13)25/h3,5,7-8,10,15,22H,4,6,9H2,1-2H3,(H,20,26)(H,23,24).
What are the key properties of 6-fluoro-3-propan-2-yl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1,4(9),5,7,15(22),19-hexaen-14-one?
6-fluoro-3-propan-2-yl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1,4(9),5,7,15(22),19-hexaen-14-one has a molecular weight of 372.40 g/mol, XLogP of 0.97, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-propan-2-yl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1,4(9),5,7,15(22),19-hexaen-14-one is sourced from PubChem (CID 146554650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).