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

C12H13IN4O3 — CID 90683229

IUPAC(1R,9S,10S,14S)-14-hydroxy-3-iodo-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)c4ccc(I)n4[C@@H]3C[C@]21O
InChIInChI=1S/C12H13IN4O3/c1-16-11(19)15-9-8-6(4-12(9,16)20)17-5(10(18)14-8)2-3-7(17)13/h2-3,6,8-9,20H,4H2,1H3,(H,14,18)(H,15,19)/t6-,8-,9+,12+/m1/s1
InChIKeyZXFWJADVBRPYSU-WJOUQXRDSA-N
MW388.17 g/mol
LogP-0.14
Rot. Bonds

About (1R,9S,10S,14S)-14-hydroxy-3-iodo-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)-14-hydroxy-3-iodo-13-methyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione (PubChem CID 90683229) has the molecular formula C12H13IN4O3 and a molecular weight of 388.17 g/mol. Its IUPAC name is (1R,9S,10S,14S)-14-hydroxy-3-iodo-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)-14-hydroxy-3-iodo-13-methyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione
PubChem CID90683229
Molecular FormulaC12H13IN4O3
Molecular Weight388.17 g/mol
Exact Mass388.00
IUPAC Name(1R,9S,10S,14S)-14-hydroxy-3-iodo-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)c4ccc(I)n4[C@@H]3C[C@]21O
InChIInChI=1S/C12H13IN4O3/c1-16-11(19)15-9-8-6(4-12(9,16)20)17-5(10(18)14-8)2-3-7(17)13/h2-3,6,8-9,20H,4H2,1H3,(H,14,18)(H,15,19)/t6-,8-,9+,12+/m1/s1
InChIKeyZXFWJADVBRPYSU-WJOUQXRDSA-N
XLogP-0.14
TPSA86.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.17
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,9S,10S,14S)-14-hydroxy-3-iodo-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)-14-hydroxy-3-iodo-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)-14-hydroxy-3-iodo-13-methyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione (CID 90683229) is (1R,9S,10S,14S)-14-hydroxy-3-iodo-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)-14-hydroxy-3-iodo-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)-14-hydroxy-3-iodo-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)c4ccc(I)n4[C@@H]3C[C@]21O.
What is the InChIKey of (1R,9S,10S,14S)-14-hydroxy-3-iodo-13-methyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione?
The InChIKey is ZXFWJADVBRPYSU-WJOUQXRDSA-N. The full InChI is InChI=1S/C12H13IN4O3/c1-16-11(19)15-9-8-6(4-12(9,16)20)17-5(10(18)14-8)2-3-7(17)13/h2-3,6,8-9,20H,4H2,1H3,(H,14,18)(H,15,19)/t6-,8-,9+,12+/m1/s1.
What are the key properties of (1R,9S,10S,14S)-14-hydroxy-3-iodo-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)-14-hydroxy-3-iodo-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 388.17 g/mol, XLogP of -0.14, 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)-14-hydroxy-3-iodo-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 90683229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).