10,11-difluoro-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

C22H19F2N5O4 — CID 170004233

IUPAC10,11-difluoro-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
SMILESO=C1NCCCCOCc2cc(cc(F)c2F)Nc2nccc(n2)-c2ccc1cc2[N+](=O)[O-]
InChIInChI=1S/C22H19F2N5O4/c23-17-11-15-9-14(20(17)24)12-33-8-2-1-6-25-21(30)13-3-4-16(19(10-13)29(31)32)18-5-7-26-22(27-15)28-18/h3-5,7,9-11H,1-2,6,8,12H2,(H,25,30)(H,26,27,28)
InChIKeyLMVCDDVGAQLPTI-UHFFFAOYSA-N
MW455.42 g/mol
LogP4.11
Rot. Bonds1

About 10,11-difluoro-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

10,11-difluoro-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 170004233) has the molecular formula C22H19F2N5O4 and a molecular weight of 455.42 g/mol. Its IUPAC name is 10,11-difluoro-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 Name10,11-difluoro-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 CID170004233
Molecular FormulaC22H19F2N5O4
Molecular Weight455.42 g/mol
Exact Mass455.14
IUPAC Name10,11-difluoro-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
SMILESO=C1NCCCCOCc2cc(cc(F)c2F)Nc2nccc(n2)-c2ccc1cc2[N+](=O)[O-]
InChIInChI=1S/C22H19F2N5O4/c23-17-11-15-9-14(20(17)24)12-33-8-2-1-6-25-21(30)13-3-4-16(19(10-13)29(31)32)18-5-7-26-22(27-15)28-18/h3-5,7,9-11H,1-2,6,8,12H2,(H,25,30)(H,26,27,28)
InChIKeyLMVCDDVGAQLPTI-UHFFFAOYSA-N
XLogP4.11
TPSA119.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.42
LogP ≤ 54.11
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'}

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Frequently Asked Questions

What is the IUPAC name of 10,11-difluoro-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 10,11-difluoro-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 170004233) is 10,11-difluoro-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 10,11-difluoro-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 10,11-difluoro-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 O=C1NCCCCOCc2cc(cc(F)c2F)Nc2nccc(n2)-c2ccc1cc2[N+](=O)[O-].
What is the InChIKey of 10,11-difluoro-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 LMVCDDVGAQLPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N5O4/c23-17-11-15-9-14(20(17)24)12-33-8-2-1-6-25-21(30)13-3-4-16(19(10-13)29(31)32)18-5-7-26-22(27-15)28-18/h3-5,7,9-11H,1-2,6,8,12H2,(H,25,30)(H,26,27,28).
What are the key properties of 10,11-difluoro-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?
10,11-difluoro-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 455.42 g/mol, XLogP of 4.11, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10,11-difluoro-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 170004233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).