[(2R,4R,5R,6R)-5-(4-fluorobenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-fluorobenzoate;hydrochloride

C23H18ClF2N3O6 — CID 90669286

IUPAC[(2R,4R,5R,6R)-5-(4-fluorobenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-fluorobenzoate;hydrochloride
SMILESCl.[H]/N=c1\ccn2c(n1)O[C@@H]1[C@H](OC(=O)c3ccc(F)cc3)[C@@H](COC(=O)c3ccc(F)cc3)O[C@H]12
InChIInChI=1S/C23H17F2N3O6.ClH/c24-14-5-1-12(2-6-14)21(29)31-11-16-18(33-22(30)13-3-7-15(25)8-4-13)19-20(32-16)28-10-9-17(26)27-23(28)34-19;/h1-10,16,18-20,26H,11H2;1H/b26-17+;/t16-,18-,19-,20-;/m1./s1
InChIKeyZABGVWONPUYJMF-LKPRDMJHSA-N
MW505.86 g/mol
LogP2.80
Rot. Bonds5

About [(2R,4R,5R,6R)-5-(4-fluorobenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-fluorobenzoate;hydrochloride

[(2R,4R,5R,6R)-5-(4-fluorobenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-fluorobenzoate;hydrochloride (PubChem CID 90669286) has the molecular formula C23H18ClF2N3O6 and a molecular weight of 505.86 g/mol. Its IUPAC name is [(2R,4R,5R,6R)-5-(4-fluorobenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-fluorobenzoate;hydrochloride.

Molecular Properties

Compound Name[(2R,4R,5R,6R)-5-(4-fluorobenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-fluorobenzoate;hydrochloride
PubChem CID90669286
Molecular FormulaC23H18ClF2N3O6
Molecular Weight505.86 g/mol
Exact Mass505.09
IUPAC Name[(2R,4R,5R,6R)-5-(4-fluorobenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-fluorobenzoate;hydrochloride
SMILESCl.[H]/N=c1\ccn2c(n1)O[C@@H]1[C@H](OC(=O)c3ccc(F)cc3)[C@@H](COC(=O)c3ccc(F)cc3)O[C@H]12
InChIInChI=1S/C23H17F2N3O6.ClH/c24-14-5-1-12(2-6-14)21(29)31-11-16-18(33-22(30)13-3-7-15(25)8-4-13)19-20(32-16)28-10-9-17(26)27-23(28)34-19;/h1-10,16,18-20,26H,11H2;1H/b26-17+;/t16-,18-,19-,20-;/m1./s1
InChIKeyZABGVWONPUYJMF-LKPRDMJHSA-N
XLogP2.80
TPSA112.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.86
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(2R,4R,5R,6R)-5-(4-fluorobenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-fluorobenzoate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R,6R)-5-(4-fluorobenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-fluorobenzoate;hydrochloride?
The IUPAC name of [(2R,4R,5R,6R)-5-(4-fluorobenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-fluorobenzoate;hydrochloride (CID 90669286) is [(2R,4R,5R,6R)-5-(4-fluorobenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-fluorobenzoate;hydrochloride.
What is the SMILES notation for [(2R,4R,5R,6R)-5-(4-fluorobenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-fluorobenzoate;hydrochloride?
The canonical SMILES for [(2R,4R,5R,6R)-5-(4-fluorobenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-fluorobenzoate;hydrochloride is Cl.[H]/N=c1\ccn2c(n1)O[C@@H]1[C@H](OC(=O)c3ccc(F)cc3)[C@@H](COC(=O)c3ccc(F)cc3)O[C@H]12.
What is the InChIKey of [(2R,4R,5R,6R)-5-(4-fluorobenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-fluorobenzoate;hydrochloride?
The InChIKey is ZABGVWONPUYJMF-LKPRDMJHSA-N. The full InChI is InChI=1S/C23H17F2N3O6.ClH/c24-14-5-1-12(2-6-14)21(29)31-11-16-18(33-22(30)13-3-7-15(25)8-4-13)19-20(32-16)28-10-9-17(26)27-23(28)34-19;/h1-10,16,18-20,26H,11H2;1H/b26-17+;/t16-,18-,19-,20-;/m1./s1.
What are the key properties of [(2R,4R,5R,6R)-5-(4-fluorobenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-fluorobenzoate;hydrochloride?
[(2R,4R,5R,6R)-5-(4-fluorobenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-fluorobenzoate;hydrochloride has a molecular weight of 505.86 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5R,6R)-5-(4-fluorobenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-fluorobenzoate;hydrochloride is sourced from PubChem (CID 90669286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).