10-fluoro-11-methyl-23-nitro-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one

C23H22FN5O4 — CID 170002131

IUPAC10-fluoro-11-methyl-23-nitro-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one
SMILESCc1c(F)cc2cc1COCCCCNC(=O)c1ccc(c([N+](=O)[O-])c1)-c1ccnc(n1)N2
InChIInChI=1S/C23H22FN5O4/c1-14-16-10-17(12-19(14)24)27-23-26-8-6-20(28-23)18-5-4-15(11-21(18)29(31)32)22(30)25-7-2-3-9-33-13-16/h4-6,8,10-12H,2-3,7,9,13H2,1H3,(H,25,30)(H,26,27,28)
InChIKeyYZWVIVAHDZOTRK-UHFFFAOYSA-N
MW451.46 g/mol
LogP4.28
Rot. Bonds1

About 10-fluoro-11-methyl-23-nitro-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one

10-fluoro-11-methyl-23-nitro-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one (PubChem CID 170002131) has the molecular formula C23H22FN5O4 and a molecular weight of 451.46 g/mol. Its IUPAC name is 10-fluoro-11-methyl-23-nitro-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one.

Molecular Properties

Compound Name10-fluoro-11-methyl-23-nitro-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one
PubChem CID170002131
Molecular FormulaC23H22FN5O4
Molecular Weight451.46 g/mol
Exact Mass451.17
IUPAC Name10-fluoro-11-methyl-23-nitro-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one
SMILESCc1c(F)cc2cc1COCCCCNC(=O)c1ccc(c([N+](=O)[O-])c1)-c1ccnc(n1)N2
InChIInChI=1S/C23H22FN5O4/c1-14-16-10-17(12-19(14)24)27-23-26-8-6-20(28-23)18-5-4-15(11-21(18)29(31)32)22(30)25-7-2-3-9-33-13-16/h4-6,8,10-12H,2-3,7,9,13H2,1H3,(H,25,30)(H,26,27,28)
InChIKeyYZWVIVAHDZOTRK-UHFFFAOYSA-N
XLogP4.28
TPSA119.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 10-fluoro-11-methyl-23-nitro-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-fluoro-11-methyl-23-nitro-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one?
The IUPAC name of 10-fluoro-11-methyl-23-nitro-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one (CID 170002131) is 10-fluoro-11-methyl-23-nitro-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one.
What is the SMILES notation for 10-fluoro-11-methyl-23-nitro-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one?
The canonical SMILES for 10-fluoro-11-methyl-23-nitro-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one is Cc1c(F)cc2cc1COCCCCNC(=O)c1ccc(c([N+](=O)[O-])c1)-c1ccnc(n1)N2.
What is the InChIKey of 10-fluoro-11-methyl-23-nitro-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one?
The InChIKey is YZWVIVAHDZOTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O4/c1-14-16-10-17(12-19(14)24)27-23-26-8-6-20(28-23)18-5-4-15(11-21(18)29(31)32)22(30)25-7-2-3-9-33-13-16/h4-6,8,10-12H,2-3,7,9,13H2,1H3,(H,25,30)(H,26,27,28).
What are the key properties of 10-fluoro-11-methyl-23-nitro-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one?
10-fluoro-11-methyl-23-nitro-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one has a molecular weight of 451.46 g/mol, XLogP of 4.28, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-fluoro-11-methyl-23-nitro-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one is sourced from PubChem (CID 170002131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).