(2R,4R)-3-oxa-11-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene-11-carbonyl chloride

C15H10ClNO2 — CID 92860598

IUPAC(2R,4R)-3-oxa-11-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene-11-carbonyl chloride
SMILESO=C(Cl)N1c2ccccc2[C@H]2O[C@@H]2c2ccccc21
InChIInChI=1S/C15H10ClNO2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H/t13-,14-/m1/s1
InChIKeyAPUQYWUBOQEAJX-ZIAGYGMSSA-N
MW271.70 g/mol
LogP4.31
Rot. Bonds

About (2R,4R)-3-oxa-11-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene-11-carbonyl chloride

(2R,4R)-3-oxa-11-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene-11-carbonyl chloride (PubChem CID 92860598) has the molecular formula C15H10ClNO2 and a molecular weight of 271.70 g/mol. Its IUPAC name is (2R,4R)-3-oxa-11-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene-11-carbonyl chloride.

Molecular Properties

Compound Name(2R,4R)-3-oxa-11-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene-11-carbonyl chloride
PubChem CID92860598
Molecular FormulaC15H10ClNO2
Molecular Weight271.70 g/mol
Exact Mass271.04
IUPAC Name(2R,4R)-3-oxa-11-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene-11-carbonyl chloride
SMILESO=C(Cl)N1c2ccccc2[C@H]2O[C@@H]2c2ccccc21
InChIInChI=1S/C15H10ClNO2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H/t13-,14-/m1/s1
InChIKeyAPUQYWUBOQEAJX-ZIAGYGMSSA-N
XLogP4.31
TPSA32.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2S,4R)-3-oxa-11-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene-11-carbonyl chloride
CID 92860597
5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene-13-carbonyl chloride
CID 605903
9H-acridine-10-carbonyl chloride
CID 165358723
8-oxatricyclo[4.3.0.07,9]nona-1,3,5-triene
CID 87081194
5-methyl-6-oxobenzo[b][1,4]benzodiazepine-11-carbonyl chloride
CID 139449063
1-(2,7b-dihydro-1aH-oxireno[2,3-c]quinolin-3-yl)ethanone
CID 87624738
1-[(1aS,2S,7bS)-2-methyl-2,7b-dihydro-1aH-oxireno[2,3-c]quinolin-3-yl]ethanone
CID 124630057
1-(2-methyl-2,7b-dihydro-1aH-oxireno[2,3-c]quinolin-3-yl)ethanone
CID 15181609
6H-phenanthridine-5-carbonyl chloride
CID 86183224
3-ethyl-2,3-dihydroindole-1-carbonyl chloride
CID 45081952
tert-butyl 9-nitroso-9H-acridine-10-carboxylate
CID 102127033
3-methyl-1-propanoyl-3H-indol-2-one
CID 145119446

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-3-oxa-11-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene-11-carbonyl chloride?
The IUPAC name of (2R,4R)-3-oxa-11-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene-11-carbonyl chloride (CID 92860598) is (2R,4R)-3-oxa-11-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene-11-carbonyl chloride.
What is the SMILES notation for (2R,4R)-3-oxa-11-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene-11-carbonyl chloride?
The canonical SMILES for (2R,4R)-3-oxa-11-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene-11-carbonyl chloride is O=C(Cl)N1c2ccccc2[C@H]2O[C@@H]2c2ccccc21.
What is the InChIKey of (2R,4R)-3-oxa-11-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene-11-carbonyl chloride?
The InChIKey is APUQYWUBOQEAJX-ZIAGYGMSSA-N. The full InChI is InChI=1S/C15H10ClNO2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H/t13-,14-/m1/s1.
What are the key properties of (2R,4R)-3-oxa-11-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene-11-carbonyl chloride?
(2R,4R)-3-oxa-11-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene-11-carbonyl chloride has a molecular weight of 271.70 g/mol, XLogP of 4.31, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-3-oxa-11-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene-11-carbonyl chloride is sourced from PubChem (CID 92860598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).