chloroform;(1R,12S,13R,17R)-12-ethyl-16-oxa-10-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,8-tetraene-11,15-dione

C18H18Cl3NO3 — CID 139038382

IUPACchloroform;(1R,12S,13R,17R)-12-ethyl-16-oxa-10-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,8-tetraene-11,15-dione
SMILESCC[C@@H]1C(=O)N2C=Cc3ccccc3[C@@H]2[C@@H]2OC(=O)C[C@@H]21.ClC(Cl)Cl
InChIInChI=1S/C17H17NO3.CHCl3/c1-2-11-13-9-14(19)21-16(13)15-12-6-4-3-5-10(12)7-8-18(15)17(11)20;2-1(3)4/h3-8,11,13,15-16H,2,9H2,1H3;1H/t11-,13+,15+,16+;/m0./s1
InChIKeyUICHKVOTQCFFDL-BZFJWFACSA-N
MW402.71 g/mol
LogP4.50
Rot. Bonds1

About chloroform;(1R,12S,13R,17R)-12-ethyl-16-oxa-10-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,8-tetraene-11,15-dione

chloroform;(1R,12S,13R,17R)-12-ethyl-16-oxa-10-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,8-tetraene-11,15-dione (PubChem CID 139038382) has the molecular formula C18H18Cl3NO3 and a molecular weight of 402.71 g/mol. Its IUPAC name is chloroform;(1R,12S,13R,17R)-12-ethyl-16-oxa-10-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,8-tetraene-11,15-dione.

Molecular Properties

Compound Namechloroform;(1R,12S,13R,17R)-12-ethyl-16-oxa-10-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,8-tetraene-11,15-dione
PubChem CID139038382
Molecular FormulaC18H18Cl3NO3
Molecular Weight402.71 g/mol
Exact Mass401.04
IUPAC Namechloroform;(1R,12S,13R,17R)-12-ethyl-16-oxa-10-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,8-tetraene-11,15-dione
SMILESCC[C@@H]1C(=O)N2C=Cc3ccccc3[C@@H]2[C@@H]2OC(=O)C[C@@H]21.ClC(Cl)Cl
InChIInChI=1S/C17H17NO3.CHCl3/c1-2-11-13-9-14(19)21-16(13)15-12-6-4-3-5-10(12)7-8-18(15)17(11)20;2-1(3)4/h3-8,11,13,15-16H,2,9H2,1H3;1H/t11-,13+,15+,16+;/m0./s1
InChIKeyUICHKVOTQCFFDL-BZFJWFACSA-N
XLogP4.50
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.71
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze chloroform;(1R,12S,13R,17R)-12-ethyl-16-oxa-10-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,8-tetraene-11,15-dione with MolForge

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Related Compounds

(1R,12S,13R,17R)-12-ethyl-16-oxa-10-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,8-tetraene-11,15-dione
CID 102482111
3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(3-morpholin-4-ylpropyl)oxolane-2,4-dione
CID 90865904
methyl 4-[(3R,7aS,11aS)-5-oxo-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-8-yl]butanoate
CID 25228859
methyl 4-[(3R,7aR,11aR)-5-oxo-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-8-yl]butanoate
CID 25229428
(1R,11S,15S)-17-benzyl-14-oxa-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,9-tetraen-13-one
CID 102575831

Frequently Asked Questions

What is the IUPAC name of chloroform;(1R,12S,13R,17R)-12-ethyl-16-oxa-10-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,8-tetraene-11,15-dione?
The IUPAC name of chloroform;(1R,12S,13R,17R)-12-ethyl-16-oxa-10-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,8-tetraene-11,15-dione (CID 139038382) is chloroform;(1R,12S,13R,17R)-12-ethyl-16-oxa-10-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,8-tetraene-11,15-dione.
What is the SMILES notation for chloroform;(1R,12S,13R,17R)-12-ethyl-16-oxa-10-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,8-tetraene-11,15-dione?
The canonical SMILES for chloroform;(1R,12S,13R,17R)-12-ethyl-16-oxa-10-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,8-tetraene-11,15-dione is CC[C@@H]1C(=O)N2C=Cc3ccccc3[C@@H]2[C@@H]2OC(=O)C[C@@H]21.ClC(Cl)Cl.
What is the InChIKey of chloroform;(1R,12S,13R,17R)-12-ethyl-16-oxa-10-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,8-tetraene-11,15-dione?
The InChIKey is UICHKVOTQCFFDL-BZFJWFACSA-N. The full InChI is InChI=1S/C17H17NO3.CHCl3/c1-2-11-13-9-14(19)21-16(13)15-12-6-4-3-5-10(12)7-8-18(15)17(11)20;2-1(3)4/h3-8,11,13,15-16H,2,9H2,1H3;1H/t11-,13+,15+,16+;/m0./s1.
What are the key properties of chloroform;(1R,12S,13R,17R)-12-ethyl-16-oxa-10-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,8-tetraene-11,15-dione?
chloroform;(1R,12S,13R,17R)-12-ethyl-16-oxa-10-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,8-tetraene-11,15-dione has a molecular weight of 402.71 g/mol, XLogP of 4.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloroform;(1R,12S,13R,17R)-12-ethyl-16-oxa-10-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,8-tetraene-11,15-dione is sourced from PubChem (CID 139038382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).