(1R,5S,14S,16R,18S,20R)-7,8-dibromo-17-oxa-2,4,6,12-tetrazahexacyclo[10.8.0.01,5.06,10.014,20.016,18]icosa-7,9-diene-3,11-dione

C15H14Br2N4O3 — CID 53359991

IUPAC(1R,5S,14S,16R,18S,20R)-7,8-dibromo-17-oxa-2,4,6,12-tetrazahexacyclo[10.8.0.01,5.06,10.014,20.016,18]icosa-7,9-diene-3,11-dione
SMILESO=C1N[C@H]2n3c(cc(Br)c3Br)C(=O)N3C[C@H]4C[C@H]5O[C@H]5C[C@H]4[C@]23N1
InChIInChI=1S/C15H14Br2N4O3/c16-7-3-8-12(22)20-4-5-1-9-10(24-9)2-6(5)15(20)13(18-14(23)19-15)21(8)11(7)17/h3,5-6,9-10,13H,1-2,4H2,(H2,18,19,23)/t5-,6-,9-,10+,13+,15-/m1/s1
InChIKeyZTHFIHCIHYUTEI-DWKMIGFJSA-N
MW458.11 g/mol
LogP1.78
Rot. Bonds

About (1R,5S,14S,16R,18S,20R)-7,8-dibromo-17-oxa-2,4,6,12-tetrazahexacyclo[10.8.0.01,5.06,10.014,20.016,18]icosa-7,9-diene-3,11-dione

(1R,5S,14S,16R,18S,20R)-7,8-dibromo-17-oxa-2,4,6,12-tetrazahexacyclo[10.8.0.01,5.06,10.014,20.016,18]icosa-7,9-diene-3,11-dione (PubChem CID 53359991) has the molecular formula C15H14Br2N4O3 and a molecular weight of 458.11 g/mol. Its IUPAC name is (1R,5S,14S,16R,18S,20R)-7,8-dibromo-17-oxa-2,4,6,12-tetrazahexacyclo[10.8.0.01,5.06,10.014,20.016,18]icosa-7,9-diene-3,11-dione.

Molecular Properties

Compound Name(1R,5S,14S,16R,18S,20R)-7,8-dibromo-17-oxa-2,4,6,12-tetrazahexacyclo[10.8.0.01,5.06,10.014,20.016,18]icosa-7,9-diene-3,11-dione
PubChem CID53359991
Molecular FormulaC15H14Br2N4O3
Molecular Weight458.11 g/mol
Exact Mass455.94
IUPAC Name(1R,5S,14S,16R,18S,20R)-7,8-dibromo-17-oxa-2,4,6,12-tetrazahexacyclo[10.8.0.01,5.06,10.014,20.016,18]icosa-7,9-diene-3,11-dione
SMILESO=C1N[C@H]2n3c(cc(Br)c3Br)C(=O)N3C[C@H]4C[C@H]5O[C@H]5C[C@H]4[C@]23N1
InChIInChI=1S/C15H14Br2N4O3/c16-7-3-8-12(22)20-4-5-1-9-10(24-9)2-6(5)15(20)13(18-14(23)19-15)21(8)11(7)17/h3,5-6,9-10,13H,1-2,4H2,(H2,18,19,23)/t5-,6-,9-,10+,13+,15-/m1/s1
InChIKeyZTHFIHCIHYUTEI-DWKMIGFJSA-N
XLogP1.78
TPSA78.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.11
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,5S,14S,16R,18S,20R)-7,8-dibromo-17-oxa-2,4,6,12-tetrazahexacyclo[10.8.0.01,5.06,10.014,20.016,18]icosa-7,9-diene-3,11-dione with MolForge

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Related Compounds

(1S,5S)-3-amino-7,8-dibromo-2,6,12-triaza-4-azoniatetracyclo[10.3.0.01,5.06,10]pentadeca-3,7,9-trien-11-one
CID 134942221
(1R,9S,10S,14S)-3-bromo-14-hydroxy-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione;(1R,9S,10S,14S)-3,4-dibromo-14-hydroxy-13-methyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione
CID 160529939
(5R,6S)-3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9267766
(3aS,6aR)-5-(3-bromo-5-chloro-2-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
CID 128564387
(4R)-4-(2,5-dibromophenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171188815
3-amino-13,14-dibromo-5-hydroxy-2,4,9,15-tetrazatetracyclo[7.6.0.01,5.011,15]pentadeca-2,11,13-trien-10-one
CID 14351174
6-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682499
3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5,5-dipropylimidazolidine-2,4-dione
CID 42982664
(1S,5R)-3-amino-13,14-dibromo-5-hydroxy-4,9,15-triaza-2-azoniatetracyclo[7.6.0.01,5.011,15]pentadeca-2,11,13-trien-10-one chloride
CID 171120061
3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927627
(4R)-4-(2-amino-3,5-dibromophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171187628
7-bromo-5-chloro-1,1a,3,7b-tetrahydrocyclopropa[c]quinolin-2-one
CID 169499469

Frequently Asked Questions

What is the IUPAC name of (1R,5S,14S,16R,18S,20R)-7,8-dibromo-17-oxa-2,4,6,12-tetrazahexacyclo[10.8.0.01,5.06,10.014,20.016,18]icosa-7,9-diene-3,11-dione?
The IUPAC name of (1R,5S,14S,16R,18S,20R)-7,8-dibromo-17-oxa-2,4,6,12-tetrazahexacyclo[10.8.0.01,5.06,10.014,20.016,18]icosa-7,9-diene-3,11-dione (CID 53359991) is (1R,5S,14S,16R,18S,20R)-7,8-dibromo-17-oxa-2,4,6,12-tetrazahexacyclo[10.8.0.01,5.06,10.014,20.016,18]icosa-7,9-diene-3,11-dione.
What is the SMILES notation for (1R,5S,14S,16R,18S,20R)-7,8-dibromo-17-oxa-2,4,6,12-tetrazahexacyclo[10.8.0.01,5.06,10.014,20.016,18]icosa-7,9-diene-3,11-dione?
The canonical SMILES for (1R,5S,14S,16R,18S,20R)-7,8-dibromo-17-oxa-2,4,6,12-tetrazahexacyclo[10.8.0.01,5.06,10.014,20.016,18]icosa-7,9-diene-3,11-dione is O=C1N[C@H]2n3c(cc(Br)c3Br)C(=O)N3C[C@H]4C[C@H]5O[C@H]5C[C@H]4[C@]23N1.
What is the InChIKey of (1R,5S,14S,16R,18S,20R)-7,8-dibromo-17-oxa-2,4,6,12-tetrazahexacyclo[10.8.0.01,5.06,10.014,20.016,18]icosa-7,9-diene-3,11-dione?
The InChIKey is ZTHFIHCIHYUTEI-DWKMIGFJSA-N. The full InChI is InChI=1S/C15H14Br2N4O3/c16-7-3-8-12(22)20-4-5-1-9-10(24-9)2-6(5)15(20)13(18-14(23)19-15)21(8)11(7)17/h3,5-6,9-10,13H,1-2,4H2,(H2,18,19,23)/t5-,6-,9-,10+,13+,15-/m1/s1.
What are the key properties of (1R,5S,14S,16R,18S,20R)-7,8-dibromo-17-oxa-2,4,6,12-tetrazahexacyclo[10.8.0.01,5.06,10.014,20.016,18]icosa-7,9-diene-3,11-dione?
(1R,5S,14S,16R,18S,20R)-7,8-dibromo-17-oxa-2,4,6,12-tetrazahexacyclo[10.8.0.01,5.06,10.014,20.016,18]icosa-7,9-diene-3,11-dione has a molecular weight of 458.11 g/mol, XLogP of 1.78, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,14S,16R,18S,20R)-7,8-dibromo-17-oxa-2,4,6,12-tetrazahexacyclo[10.8.0.01,5.06,10.014,20.016,18]icosa-7,9-diene-3,11-dione is sourced from PubChem (CID 53359991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).