(4,8-dioxo-3-oxa-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaen-6-yl) 4-fluorobenzoate

C21H12FNO5 — CID 2816532

IUPAC(4,8-dioxo-3-oxa-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaen-6-yl) 4-fluorobenzoate
SMILESO=C(Oc1cc(=O)oc2c1c(=O)n1c3c(cccc23)CC1)c1ccc(F)cc1
InChIInChI=1S/C21H12FNO5/c22-13-6-4-12(5-7-13)21(26)27-15-10-16(24)28-19-14-3-1-2-11-8-9-23(18(11)14)20(25)17(15)19/h1-7,10H,8-9H2
InChIKeyNAHCSNQACRQWGB-UHFFFAOYSA-N
MW377.33 g/mol
LogP3.02
Rot. Bonds2

About (4,8-dioxo-3-oxa-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaen-6-yl) 4-fluorobenzoate

(4,8-dioxo-3-oxa-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaen-6-yl) 4-fluorobenzoate (PubChem CID 2816532) has the molecular formula C21H12FNO5 and a molecular weight of 377.33 g/mol. Its IUPAC name is (4,8-dioxo-3-oxa-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaen-6-yl) 4-fluorobenzoate.

Molecular Properties

Compound Name(4,8-dioxo-3-oxa-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaen-6-yl) 4-fluorobenzoate
PubChem CID2816532
Molecular FormulaC21H12FNO5
Molecular Weight377.33 g/mol
Exact Mass377.07
IUPAC Name(4,8-dioxo-3-oxa-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaen-6-yl) 4-fluorobenzoate
SMILESO=C(Oc1cc(=O)oc2c1c(=O)n1c3c(cccc23)CC1)c1ccc(F)cc1
InChIInChI=1S/C21H12FNO5/c22-13-6-4-12(5-7-13)21(26)27-15-10-16(24)28-19-14-3-1-2-11-8-9-23(18(11)14)20(25)17(15)19/h1-7,10H,8-9H2
InChIKeyNAHCSNQACRQWGB-UHFFFAOYSA-N
XLogP3.02
TPSA78.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.33
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4,8-dioxo-3-oxa-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaen-6-yl) 4-fluorobenzoate?
The IUPAC name of (4,8-dioxo-3-oxa-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaen-6-yl) 4-fluorobenzoate (CID 2816532) is (4,8-dioxo-3-oxa-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaen-6-yl) 4-fluorobenzoate.
What is the SMILES notation for (4,8-dioxo-3-oxa-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaen-6-yl) 4-fluorobenzoate?
The canonical SMILES for (4,8-dioxo-3-oxa-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaen-6-yl) 4-fluorobenzoate is O=C(Oc1cc(=O)oc2c1c(=O)n1c3c(cccc23)CC1)c1ccc(F)cc1.
What is the InChIKey of (4,8-dioxo-3-oxa-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaen-6-yl) 4-fluorobenzoate?
The InChIKey is NAHCSNQACRQWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12FNO5/c22-13-6-4-12(5-7-13)21(26)27-15-10-16(24)28-19-14-3-1-2-11-8-9-23(18(11)14)20(25)17(15)19/h1-7,10H,8-9H2.
What are the key properties of (4,8-dioxo-3-oxa-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaen-6-yl) 4-fluorobenzoate?
(4,8-dioxo-3-oxa-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaen-6-yl) 4-fluorobenzoate has a molecular weight of 377.33 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,8-dioxo-3-oxa-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaen-6-yl) 4-fluorobenzoate is sourced from PubChem (CID 2816532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).