(1R,9S,10S,14S)-4-bromo-14-hydroxy-13-methyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione

C12H13BrN4O3 — CID 90683226

IUPAC(1R,9S,10S,14S)-4-bromo-14-hydroxy-13-methyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione
SMILESCN1C(=O)N[C@H]2[C@@H]3NC(=O)c4cc(Br)cn4[C@@H]3C[C@]21O
InChIInChI=1S/C12H13BrN4O3/c1-16-11(19)15-9-8-7(3-12(9,16)20)17-4-5(13)2-6(17)10(18)14-8/h2,4,7-9,20H,3H2,1H3,(H,14,18)(H,15,19)/t7-,8-,9+,12+/m1/s1
InChIKeyDTAYMDQLYXDINF-XBWDGYHZSA-N
MW341.17 g/mol
LogP0.02
Rot. Bonds

About (1R,9S,10S,14S)-4-bromo-14-hydroxy-13-methyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione

(1R,9S,10S,14S)-4-bromo-14-hydroxy-13-methyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione (PubChem CID 90683226) has the molecular formula C12H13BrN4O3 and a molecular weight of 341.17 g/mol. Its IUPAC name is (1R,9S,10S,14S)-4-bromo-14-hydroxy-13-methyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione.

Molecular Properties

Compound Name(1R,9S,10S,14S)-4-bromo-14-hydroxy-13-methyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione
PubChem CID90683226
Molecular FormulaC12H13BrN4O3
Molecular Weight341.17 g/mol
Exact Mass340.02
IUPAC Name(1R,9S,10S,14S)-4-bromo-14-hydroxy-13-methyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione
SMILESCN1C(=O)N[C@H]2[C@@H]3NC(=O)c4cc(Br)cn4[C@@H]3C[C@]21O
InChIInChI=1S/C12H13BrN4O3/c1-16-11(19)15-9-8-7(3-12(9,16)20)17-4-5(13)2-6(17)10(18)14-8/h2,4,7-9,20H,3H2,1H3,(H,14,18)(H,15,19)/t7-,8-,9+,12+/m1/s1
InChIKeyDTAYMDQLYXDINF-XBWDGYHZSA-N
XLogP0.02
TPSA86.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.17
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1R,9S,10S,14S)-4-bromo-14-hydroxy-13-methyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S,10S,14S)-4-bromo-14-hydroxy-13-methyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione?
The IUPAC name of (1R,9S,10S,14S)-4-bromo-14-hydroxy-13-methyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione (CID 90683226) is (1R,9S,10S,14S)-4-bromo-14-hydroxy-13-methyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione.
What is the SMILES notation for (1R,9S,10S,14S)-4-bromo-14-hydroxy-13-methyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione?
The canonical SMILES for (1R,9S,10S,14S)-4-bromo-14-hydroxy-13-methyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione is CN1C(=O)N[C@H]2[C@@H]3NC(=O)c4cc(Br)cn4[C@@H]3C[C@]21O.
What is the InChIKey of (1R,9S,10S,14S)-4-bromo-14-hydroxy-13-methyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione?
The InChIKey is DTAYMDQLYXDINF-XBWDGYHZSA-N. The full InChI is InChI=1S/C12H13BrN4O3/c1-16-11(19)15-9-8-7(3-12(9,16)20)17-4-5(13)2-6(17)10(18)14-8/h2,4,7-9,20H,3H2,1H3,(H,14,18)(H,15,19)/t7-,8-,9+,12+/m1/s1.
What are the key properties of (1R,9S,10S,14S)-4-bromo-14-hydroxy-13-methyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione?
(1R,9S,10S,14S)-4-bromo-14-hydroxy-13-methyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione has a molecular weight of 341.17 g/mol, XLogP of 0.02, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10S,14S)-4-bromo-14-hydroxy-13-methyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione is sourced from PubChem (CID 90683226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).