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

C12H12Cl2N4O3 — CID 90683227

IUPAC(1R,9S,10S,14S)-3,4-dichloro-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(Cl)c(Cl)n4[C@@H]3C[C@]21O
InChIInChI=1S/C12H12Cl2N4O3/c1-17-11(20)16-8-7-6(3-12(8,17)21)18-5(10(19)15-7)2-4(13)9(18)14/h2,6-8,21H,3H2,1H3,(H,15,19)(H,16,20)/t6-,7-,8+,12+/m1/s1
InChIKeyVKYQEBTUUGHFLK-GYAIJENASA-N
MW331.16 g/mol
LogP0.56
Rot. Bonds

About (1R,9S,10S,14S)-3,4-dichloro-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)-3,4-dichloro-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 90683227) has the molecular formula C12H12Cl2N4O3 and a molecular weight of 331.16 g/mol. Its IUPAC name is (1R,9S,10S,14S)-3,4-dichloro-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)-3,4-dichloro-14-hydroxy-13-methyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione
PubChem CID90683227
Molecular FormulaC12H12Cl2N4O3
Molecular Weight331.16 g/mol
Exact Mass330.03
IUPAC Name(1R,9S,10S,14S)-3,4-dichloro-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(Cl)c(Cl)n4[C@@H]3C[C@]21O
InChIInChI=1S/C12H12Cl2N4O3/c1-17-11(20)16-8-7-6(3-12(8,17)21)18-5(10(19)15-7)2-4(13)9(18)14/h2,6-8,21H,3H2,1H3,(H,15,19)(H,16,20)/t6-,7-,8+,12+/m1/s1
InChIKeyVKYQEBTUUGHFLK-GYAIJENASA-N
XLogP0.56
TPSA86.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.16
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1R,9S,10S,14S)-3,4-dichloro-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)-3,4-dichloro-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)-3,4-dichloro-14-hydroxy-13-methyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione (CID 90683227) is (1R,9S,10S,14S)-3,4-dichloro-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)-3,4-dichloro-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)-3,4-dichloro-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(Cl)c(Cl)n4[C@@H]3C[C@]21O.
What is the InChIKey of (1R,9S,10S,14S)-3,4-dichloro-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 VKYQEBTUUGHFLK-GYAIJENASA-N. The full InChI is InChI=1S/C12H12Cl2N4O3/c1-17-11(20)16-8-7-6(3-12(8,17)21)18-5(10(19)15-7)2-4(13)9(18)14/h2,6-8,21H,3H2,1H3,(H,15,19)(H,16,20)/t6-,7-,8+,12+/m1/s1.
What are the key properties of (1R,9S,10S,14S)-3,4-dichloro-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)-3,4-dichloro-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 331.16 g/mol, XLogP of 0.56, 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)-3,4-dichloro-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 90683227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).