(1R,2S,3S,6S,7R,8S,9R,13S)-3,4,5,6-tetrachloro-11-(3-methylbutoxy)-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione

C18H19Cl4NO4 — CID 124924527

IUPAC(1R,2S,3S,6S,7R,8S,9R,13S)-3,4,5,6-tetrachloro-11-(3-methylbutoxy)-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
SMILESCC(C)CCON1C(=O)[C@@H]2[C@H]3O[C@@H]([C@@H]2C1=O)[C@H]1[C@@H]3[C@@]2(Cl)C[C@@]1(Cl)C(Cl)=C2Cl
InChIInChI=1S/C18H19Cl4NO4/c1-6(2)3-4-26-23-15(24)7-8(16(23)25)12-10-9(11(7)27-12)17(21)5-18(10,22)14(20)13(17)19/h6-12H,3-5H2,1-2H3/t7-,8+,9-,10+,11+,12-,17-,18-/m0/s1
InChIKeyCREZJRTXHZUNDH-IRSKKTLKSA-N
MW455.17 g/mol
LogP3.64
Rot. Bonds4

About (1R,2S,3S,6S,7R,8S,9R,13S)-3,4,5,6-tetrachloro-11-(3-methylbutoxy)-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione

(1R,2S,3S,6S,7R,8S,9R,13S)-3,4,5,6-tetrachloro-11-(3-methylbutoxy)-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione (PubChem CID 124924527) has the molecular formula C18H19Cl4NO4 and a molecular weight of 455.17 g/mol. Its IUPAC name is (1R,2S,3S,6S,7R,8S,9R,13S)-3,4,5,6-tetrachloro-11-(3-methylbutoxy)-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione.

Molecular Properties

Compound Name(1R,2S,3S,6S,7R,8S,9R,13S)-3,4,5,6-tetrachloro-11-(3-methylbutoxy)-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
PubChem CID124924527
Molecular FormulaC18H19Cl4NO4
Molecular Weight455.17 g/mol
Exact Mass453.01
IUPAC Name(1R,2S,3S,6S,7R,8S,9R,13S)-3,4,5,6-tetrachloro-11-(3-methylbutoxy)-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
SMILESCC(C)CCON1C(=O)[C@@H]2[C@H]3O[C@@H]([C@@H]2C1=O)[C@H]1[C@@H]3[C@@]2(Cl)C[C@@]1(Cl)C(Cl)=C2Cl
InChIInChI=1S/C18H19Cl4NO4/c1-6(2)3-4-26-23-15(24)7-8(16(23)25)12-10-9(11(7)27-12)17(21)5-18(10,22)14(20)13(17)19/h6-12H,3-5H2,1-2H3/t7-,8+,9-,10+,11+,12-,17-,18-/m0/s1
InChIKeyCREZJRTXHZUNDH-IRSKKTLKSA-N
XLogP3.64
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.17
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,3S,6S,7R,8S,9R,13S)-3,4,5,6-tetrachloro-11-(3-methylbutoxy)-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2S,3S,6S,7S,8S,9R,13S)-3,4,5,6-tetrachloro-11-propoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 99947972
(1S,2S,3S,6S,7S,8S,9R,13R)-11-butoxy-3,4,5,6-tetrachloro-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 99947990
(1R,2S,3S,6S,7S,8S,9R,13S)-11-[(2S)-butan-2-yl]oxy-3,4,5,6-tetrachloro-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 124919552
(1S,2S,3S,6S,7R,8R,9S,13R)-3,4,5,6-tetrachloro-11-phenylmethoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 124756569
(1R,2S,3R,6R,7R,8S,9R,13S)-11-butoxy-3,4,5,6,15,15-hexachloro-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 6594409
3,4,5,6,15,15-hexachloro-11-pentoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 3599457
(3aS,4R,7R,7aR)-2-(3-methylbutoxy)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 124825750
(1R,2S,6R,7R)-1,7,8,9-tetrachloro-4-propoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98511968
(1R,2S,3S,6S,7S,8R,9S,13S)-3,4,5,6,15,15-hexachloro-11-phenylmethoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 119079089
N-(3,4,5,6,15,15-hexachloro-10,12-dioxo-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-11-yl)-2-phenylacetamide
CID 4182893
(3aR,4R,7R,7aR)-2-octoxy-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 98130066
(9R,11S)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-en-12-one
CID 71749675

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,6S,7R,8S,9R,13S)-3,4,5,6-tetrachloro-11-(3-methylbutoxy)-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione?
The IUPAC name of (1R,2S,3S,6S,7R,8S,9R,13S)-3,4,5,6-tetrachloro-11-(3-methylbutoxy)-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione (CID 124924527) is (1R,2S,3S,6S,7R,8S,9R,13S)-3,4,5,6-tetrachloro-11-(3-methylbutoxy)-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione.
What is the SMILES notation for (1R,2S,3S,6S,7R,8S,9R,13S)-3,4,5,6-tetrachloro-11-(3-methylbutoxy)-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione?
The canonical SMILES for (1R,2S,3S,6S,7R,8S,9R,13S)-3,4,5,6-tetrachloro-11-(3-methylbutoxy)-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione is CC(C)CCON1C(=O)[C@@H]2[C@H]3O[C@@H]([C@@H]2C1=O)[C@H]1[C@@H]3[C@@]2(Cl)C[C@@]1(Cl)C(Cl)=C2Cl.
What is the InChIKey of (1R,2S,3S,6S,7R,8S,9R,13S)-3,4,5,6-tetrachloro-11-(3-methylbutoxy)-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione?
The InChIKey is CREZJRTXHZUNDH-IRSKKTLKSA-N. The full InChI is InChI=1S/C18H19Cl4NO4/c1-6(2)3-4-26-23-15(24)7-8(16(23)25)12-10-9(11(7)27-12)17(21)5-18(10,22)14(20)13(17)19/h6-12H,3-5H2,1-2H3/t7-,8+,9-,10+,11+,12-,17-,18-/m0/s1.
What are the key properties of (1R,2S,3S,6S,7R,8S,9R,13S)-3,4,5,6-tetrachloro-11-(3-methylbutoxy)-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione?
(1R,2S,3S,6S,7R,8S,9R,13S)-3,4,5,6-tetrachloro-11-(3-methylbutoxy)-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione has a molecular weight of 455.17 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,6S,7R,8S,9R,13S)-3,4,5,6-tetrachloro-11-(3-methylbutoxy)-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione is sourced from PubChem (CID 124924527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).