(7S,13S,16S,19S)-17-chloro-13,16-dimethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15-tetrone

C19H29ClN4O5 — CID 142221350

IUPAC(7S,13S,16S,19S)-17-chloro-13,16-dimethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15-tetrone
SMILESC[C@@H]1NC(=O)[C@H](C)N(Cl)C[C@@H]2CCCN2C(=O)CCOC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C19H29ClN4O5/c1-12-18(27)23-9-4-6-15(23)19(28)29-10-7-16(25)22-8-3-5-14(22)11-24(20)13(2)17(26)21-12/h12-15H,3-11H2,1-2H3,(H,21,26)/t12-,13-,14-,15-/m0/s1
InChIKeyAVIMOEHDQKUJDF-AJNGGQMLSA-N
MW428.92 g/mol
LogP0.26
Rot. Bonds

About (7S,13S,16S,19S)-17-chloro-13,16-dimethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15-tetrone

(7S,13S,16S,19S)-17-chloro-13,16-dimethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15-tetrone (PubChem CID 142221350) has the molecular formula C19H29ClN4O5 and a molecular weight of 428.92 g/mol. Its IUPAC name is (7S,13S,16S,19S)-17-chloro-13,16-dimethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15-tetrone.

Molecular Properties

Compound Name(7S,13S,16S,19S)-17-chloro-13,16-dimethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15-tetrone
PubChem CID142221350
Molecular FormulaC19H29ClN4O5
Molecular Weight428.92 g/mol
Exact Mass428.18
IUPAC Name(7S,13S,16S,19S)-17-chloro-13,16-dimethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15-tetrone
SMILESC[C@@H]1NC(=O)[C@H](C)N(Cl)C[C@@H]2CCCN2C(=O)CCOC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C19H29ClN4O5/c1-12-18(27)23-9-4-6-15(23)19(28)29-10-7-16(25)22-8-3-5-14(22)11-24(20)13(2)17(26)21-12/h12-15H,3-11H2,1-2H3,(H,21,26)/t12-,13-,14-,15-/m0/s1
InChIKeyAVIMOEHDQKUJDF-AJNGGQMLSA-N
XLogP0.26
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (7S,13S,16S,19S)-17-chloro-13,16-dimethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,13S,16S,19S)-17-chloro-13,16-dimethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15-tetrone?
The IUPAC name of (7S,13S,16S,19S)-17-chloro-13,16-dimethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15-tetrone (CID 142221350) is (7S,13S,16S,19S)-17-chloro-13,16-dimethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15-tetrone.
What is the SMILES notation for (7S,13S,16S,19S)-17-chloro-13,16-dimethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15-tetrone?
The canonical SMILES for (7S,13S,16S,19S)-17-chloro-13,16-dimethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15-tetrone is C[C@@H]1NC(=O)[C@H](C)N(Cl)C[C@@H]2CCCN2C(=O)CCOC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of (7S,13S,16S,19S)-17-chloro-13,16-dimethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15-tetrone?
The InChIKey is AVIMOEHDQKUJDF-AJNGGQMLSA-N. The full InChI is InChI=1S/C19H29ClN4O5/c1-12-18(27)23-9-4-6-15(23)19(28)29-10-7-16(25)22-8-3-5-14(22)11-24(20)13(2)17(26)21-12/h12-15H,3-11H2,1-2H3,(H,21,26)/t12-,13-,14-,15-/m0/s1.
What are the key properties of (7S,13S,16S,19S)-17-chloro-13,16-dimethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15-tetrone?
(7S,13S,16S,19S)-17-chloro-13,16-dimethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15-tetrone has a molecular weight of 428.92 g/mol, XLogP of 0.26, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,13S,16S,19S)-17-chloro-13,16-dimethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15-tetrone is sourced from PubChem (CID 142221350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).